|
Bis(pinacolato)diboron |
|
|
|
ID: API-32154 CAS:73183-34-3 Supplier:APIchem SMILES:O1C(C(O[B]1[B]1OC(C(O1)(C)C)(C)C)(C)C)(C)C ChemMol.com FORMULA: C12H24B2O4
MASS: 253.9386
EXACT MASS: 254.1860700
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.6181 0.0000
O 3 2.7114 2.1756 0.0000
O 4 2.1756 2.7114 1.6181 0.0000
C 5 0.9999 1.6181 3.3896 3.1418 0.0000
C 6 3.1418 3.3896 1.6181 0.9999 4.0776 0.0000
C 7 3.3896 3.1418 1.0000 1.6180 4.1984 1.0000
C 8 1.6180 1.0000 3.1418 3.3896 1.0000 4.1984
C 9 2.5876 1.4142 3.4952 4.1124 1.9754 4.8010
C 10 2.3494 1.9753 4.1382 4.3292 1.4142 5.1751
C 11 3.4952 4.1124 2.5876 1.4142 4.4886 1.0000
C 12 4.1382 4.3293 2.3495 1.9753 5.0776 1.0000
C 13 4.1124 3.4952 1.4142 2.5876 4.8010 1.9754
C 14 4.3292 4.1382 1.9753 2.3494 5.1751 1.4142
C 15 1.4142 2.5876 4.1124 3.4952 1.0000 4.4886
C 16 1.9753 2.3495 4.3293 4.1382 1.0000 5.0776
B 17 1.0000 1.0001 1.7821 1.7820 1.6180 2.5876
B 18 1.7820 1.7821 1.0001 1.0000 2.5876 1.6180
H 19 4.2299 4.1837 2.0691 2.1609 5.1153 1.1766
H 20 4.7566 4.9238 2.8851 2.5895 5.6976 1.6200
H 21 4.1383 4.5552 2.7437 1.9756 5.1153 1.1766
H 22 4.0504 4.5257 2.7749 1.9037 5.0339 1.1766
H 23 3.8306 4.6128 3.1982 1.9037 4.8305 1.6200
H 24 2.9656 3.7564 2.5417 1.0697 3.9652 1.1766
H 25 2.0691 2.1609 4.2299 4.1837 1.0698 5.0918
H 26 2.8851 2.5895 4.7567 4.9238 1.9038 5.7847
H 27 2.7436 1.9756 4.1383 4.5552 1.9038 5.3298
H 28 2.7749 1.9037 4.0504 4.5257 1.9757 5.2782
H 29 3.1982 1.9037 3.8306 4.6128 2.5896 5.2360
H 30 2.5417 1.0697 2.9656 3.7564 2.1610 4.3599
H 31 3.7564 2.9656 1.0697 2.5417 4.3599 2.1610
H 32 4.6128 3.8306 1.9037 3.1982 5.2360 2.5896
H 33 4.5257 4.0504 1.9037 2.7749 5.2782 1.9757
H 34 4.5552 4.1383 1.9756 2.7436 5.3298 1.9038
H 35 4.9238 4.7567 2.5895 2.8851 5.7847 1.9038
H 36 4.1837 4.2299 2.1609 2.0691 5.0918 1.0698
H 37 1.0697 2.5417 3.7564 2.9656 1.1766 3.9652
H 38 1.9037 3.1982 4.6128 3.8306 1.6200 4.8305
H 39 1.9037 2.7749 4.5257 4.0504 1.1766 5.0339
H 40 1.9756 2.7437 4.5552 4.1383 1.1766 5.1153
H 41 2.5895 2.8851 4.9238 4.7566 1.6200 5.6976
H 42 2.1609 2.0691 4.1837 4.2299 1.1766 5.1153
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 4.0776 0.0000
C 9 4.4886 1.0001 0.0000
C 10 5.0776 1.0000 1.1756 0.0000
C 11 1.9753 4.8010 5.5202 5.7291 0.0000
C 12 1.4142 5.1751 5.7292 6.1593 1.1755 0.0000
C 13 1.0001 4.4886 4.6958 5.4700 2.9021 2.0698
C 14 1.0000 5.0776 5.4700 6.0776 2.0697 1.0000
C 15 4.8010 1.9753 2.9021 2.0697 4.6958 5.4700
C 16 5.1751 1.4142 2.0698 1.0000 5.4700 6.0776
B 17 2.5876 1.6180 2.3496 2.5876 3.1962 3.5739
B 18 1.6180 2.5876 3.1963 3.5739 2.3495 2.5876
H 19 1.0698 5.0918 5.5487 6.0895 1.7162 0.6200
H 20 1.9038 5.7847 6.3156 6.7718 1.6195 0.6200
H 21 1.9038 5.3298 5.9688 6.2898 0.7661 0.6200
H 22 1.9756 5.2782 5.9399 6.2299 0.6200 0.7661
H 23 2.5895 5.2359 6.0065 6.1296 0.6200 1.6196
H 24 2.1609 4.3598 5.1411 5.2538 0.6200 1.7162
H 25 5.1153 1.1766 1.7163 0.6200 5.5487 6.0895
H 26 5.6976 1.6200 1.6196 0.6200 6.3156 6.7718
H 27 5.1153 1.1766 0.7661 0.6200 5.9688 6.2898
H 28 5.0339 1.1766 0.6200 0.7662 5.9399 6.2299
H 29 4.8305 1.6201 0.6200 1.6197 6.0065 6.1296
H 30 3.9652 1.1766 0.6200 1.7163 5.1411 5.2538
H 31 1.1766 3.9652 4.1106 4.9312 3.1494 2.4962
H 32 1.6201 4.8305 4.9227 5.7871 3.4970 2.5894
H 33 1.1766 5.0339 5.2889 6.0244 2.7739 1.7624
H 34 1.1766 5.1153 5.3969 6.1091 2.6622 1.6200
H 35 1.6200 5.6976 6.0815 6.6976 2.3505 1.1766
H 36 1.1766 5.1153 5.6111 6.1091 1.4996 0.3800
H 37 4.3598 2.1609 3.1494 2.4961 4.1106 4.9312
H 38 5.2359 2.5895 3.4970 2.5893 4.9227 5.7871
H 39 5.2782 1.9756 2.7739 1.7623 5.2889 6.0244
H 40 5.3298 1.9038 2.6623 1.6200 5.3969 6.1091
H 41 5.7847 1.9038 2.3506 1.1766 6.0815 6.6976
H 42 5.0918 1.0698 1.4997 0.3800 5.6111 6.1091
C 13 C 14 C 15 C 16 B 17 B 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.1756 0.0000
C 15 5.5202 5.7291 0.0000
C 16 5.7292 6.1593 1.1755 0.0000
B 17 3.1963 3.5739 2.3495 2.5876 0.0000
B 18 2.3496 2.5876 3.1962 3.5739 1.0000 0.0000
H 19 1.4997 0.3800 5.6111 6.1091 3.5408 2.5416
H 20 2.3506 1.1766 6.0815 6.6976 4.1887 3.1981
H 21 2.6623 1.6200 5.3969 6.1091 3.7118 2.7749
H 22 2.7739 1.7623 5.2889 6.0244 3.6609 2.7436
H 23 3.4970 2.5893 4.9227 5.7871 3.6609 2.8851
H 24 3.1494 2.4961 4.1106 4.9312 2.7924 2.0691
H 25 5.6111 6.1091 1.4996 0.3800 2.5416 3.5408
H 26 6.0815 6.6976 2.3505 1.1766 3.1981 4.1887
H 27 5.3969 6.1091 2.6622 1.6200 2.7749 3.7118
H 28 5.2889 6.0244 2.7739 1.7624 2.7437 3.6610
H 29 4.9227 5.7871 3.4970 2.5894 2.8851 3.6610
H 30 4.1106 4.9312 3.1494 2.4962 2.0692 2.7925
H 31 0.6200 1.7163 5.1411 5.2538 2.7925 2.0692
H 32 0.6200 1.6197 6.0065 6.1296 3.6610 2.8851
H 33 0.6200 0.7662 5.9399 6.2299 3.6610 2.7437
H 34 0.7661 0.6200 5.9688 6.2898 3.7118 2.7749
H 35 1.6196 0.6200 6.3156 6.7718 4.1887 3.1981
H 36 1.7163 0.6200 5.5487 6.0895 3.5408 2.5416
H 37 5.1411 5.2538 0.6200 1.7162 2.0691 2.7924
H 38 6.0065 6.1296 0.6200 1.6196 2.8851 3.6609
H 39 5.9399 6.2299 0.6200 0.7661 2.7436 3.6609
H 40 5.9688 6.2898 0.7661 0.6200 2.7749 3.7118
H 41 6.3156 6.7718 1.6195 0.6200 3.1981 4.1887
H 42 5.5487 6.0895 1.7162 0.6200 2.5416 3.5408
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2400 0.8768 0.0000
H 22 1.3831 1.0474 0.1723 0.0000
H 23 2.2177 1.9044 1.0474 0.8769 0.0000
H 24 2.1787 2.2176 1.3831 1.2400 0.8768 0.0000
H 25 6.0823 6.7084 6.1593 6.0839 5.8996 5.0328
H 26 6.7084 7.3856 6.8907 6.8269 6.6987 5.8253
H 27 6.1593 6.8907 6.4773 6.4326 6.4114 5.5356
H 28 6.0840 6.8269 6.4326 6.3922 6.3944 5.5201
H 29 5.8996 6.6988 6.4115 6.3944 6.5156 5.6601
H 30 5.0329 5.8254 5.5357 5.5201 5.6601 4.8123
H 31 1.9896 2.8642 3.0451 3.1326 3.7653 3.2853
H 32 1.9847 2.7765 3.2000 3.3241 4.0815 3.7653
H 33 1.1440 1.9016 2.3817 2.5189 3.3241 3.1326
H 34 1.0000 1.7346 2.2400 2.3816 3.1999 3.0450
H 35 0.7272 1.0000 1.7346 1.9015 2.7764 2.8641
H 36 0.2400 0.7272 1.0000 1.1439 1.9846 1.9895
H 37 5.1106 5.5362 4.8254 4.7113 4.3160 3.5164
H 38 5.9821 6.3868 5.6537 5.5323 5.0788 4.3160
H 39 6.1334 6.6399 5.9779 5.8750 5.5323 4.7113
H 40 6.2028 6.7262 6.0776 5.9779 5.6537 4.8254
H 41 6.7262 7.3176 6.7262 6.6399 6.3868 5.5362
H 42 6.0776 6.7262 6.2028 6.1334 5.9821 5.1106
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
H 28 1.3832 1.0474 0.1724 0.0000
H 29 2.2178 1.9045 1.0475 0.8769 0.0000
H 30 2.1788 2.2177 1.3832 1.2400 0.8768 0.0000
H 31 5.1106 5.5362 4.8254 4.7113 4.3160 3.5164
H 32 5.9821 6.3868 5.6537 5.5323 5.0788 4.3160
H 33 6.1334 6.6399 5.9779 5.8750 5.5323 4.7113
H 34 6.2028 6.7262 6.0776 5.9779 5.6537 4.8254
H 35 6.7262 7.3176 6.7262 6.6399 6.3868 5.5362
H 36 6.0776 6.7262 6.2028 6.1334 5.9821 5.1106
H 37 1.9895 2.8641 3.0450 3.1326 3.7653 3.2853
H 38 1.9846 2.7764 3.1999 3.3241 4.0815 3.7653
H 39 1.1439 1.9015 2.3816 2.5189 3.3241 3.1326
H 40 1.0000 1.7346 2.2400 2.3817 3.2000 3.0451
H 41 0.7272 1.0000 1.7346 1.9016 2.7765 2.8642
H 42 0.2400 0.7272 1.0000 1.1440 1.9847 1.9896
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 1.2400 0.8769 0.0000
H 34 1.3832 1.0475 0.1724 0.0000
H 35 2.2177 1.9045 1.0474 0.8768 0.0000
H 36 2.1788 2.2178 1.3832 1.2400 0.8768 0.0000
H 37 4.8123 5.6601 5.5201 5.5356 5.8253 5.0328
H 38 5.6601 6.5156 6.3944 6.4114 6.6987 5.8996
H 39 5.5201 6.3944 6.3922 6.4326 6.8269 6.0839
H 40 5.5357 6.4115 6.4326 6.4773 6.8907 6.1593
H 41 5.8254 6.6988 6.8269 6.8907 7.3856 6.7084
H 42 5.0329 5.8996 6.0840 6.1593 6.7084 6.0823
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2400 0.8769 0.0000
H 40 1.3831 1.0474 0.1723 0.0000
H 41 2.2176 1.9044 1.0474 0.8768 0.0000
H 42 2.1787 2.2177 1.3831 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
B 17 0.0000000000
B 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
H 30 0.0000000000
H 31 0.0000000000
H 32 0.0000000000
H 33 0.0000000000
H 34 0.0000000000
H 35 0.0000000000
H 36 0.0000000000
H 37 0.0000000000
H 38 0.0000000000
H 39 0.0000000000
H 40 0.0000000000
H 41 0.0000000000
H 42 0.0000000000
BOND ANGLES
17 1 5 B2 O3 C3 108.001
1 5 8 O3 C3 C3 108.000
1 5 15 O3 C3 C3 90.005
1 5 16 O3 C3 C3 162.000
5 1 17 C3 O3 B2 108.001
1 17 18 O3 B2 B2 126.001
17 2 8 B2 O3 C3 107.992
2 8 9 O3 C3 C3 89.998
2 8 10 O3 C3 C3 161.994
8 2 17 C3 O3 B2 107.992
2 17 18 O3 B2 B2 125.998
18 3 7 B2 O3 C3 107.992
3 7 13 O3 C3 C3 89.998
3 7 14 O3 C3 C3 161.994
7 3 18 C3 O3 B2 107.992
18 4 6 B2 O3 C3 108.001
4 6 7 O3 C3 C3 108.000
4 6 11 O3 C3 C3 90.005
4 6 12 O3 C3 C3 162.000
6 4 18 C3 O3 B2 108.001
15 5 8 C3 C3 C3 161.994
5 8 9 C3 C3 C3 161.996
5 8 10 C3 C3 C3 90.000
16 5 8 C3 C3 C3 90.000
5 8 9 C3 C3 C3 161.996
5 8 10 C3 C3 C3 90.000
8 5 15 C3 C3 C3 161.994
5 15 37 C3 C3 HC 89.994
5 15 38 C3 C3 HC 179.974
5 15 39 C3 C3 HC 90.003
16 5 15 C3 C3 C3 71.994
5 15 37 C3 C3 HC 89.994
5 15 38 C3 C3 HC 179.974
5 15 39 C3 C3 HC 90.003
8 5 16 C3 C3 C3 90.000
5 16 40 C3 C3 HC 90.000
5 16 41 C3 C3 HC 179.974
5 16 42 C3 C3 HC 90.000
15 5 16 C3 C3 C3 71.994
5 16 40 C3 C3 HC 90.000
5 16 41 C3 C3 HC 179.974
5 16 42 C3 C3 HC 90.000
11 6 7 C3 C3 C3 161.994
6 7 13 C3 C3 C3 161.996
6 7 14 C3 C3 C3 90.000
12 6 7 C3 C3 C3 90.000
6 7 13 C3 C3 C3 161.996
6 7 14 C3 C3 C3 90.000
7 6 11 C3 C3 C3 161.994
6 11 22 C3 C3 HC 90.003
6 11 23 C3 C3 HC 179.974
6 11 24 C3 C3 HC 89.994
12 6 11 C3 C3 C3 71.994
6 11 22 C3 C3 HC 90.003
6 11 23 C3 C3 HC 179.974
6 11 24 C3 C3 HC 89.994
7 6 12 C3 C3 C3 90.000
6 12 19 C3 C3 HC 90.000
6 12 20 C3 C3 HC 179.974
6 12 21 C3 C3 HC 90.000
11 6 12 C3 C3 C3 71.994
6 12 19 C3 C3 HC 90.000
6 12 20 C3 C3 HC 179.974
6 12 21 C3 C3 HC 90.000
14 7 13 C3 C3 C3 71.996
7 13 31 C3 C3 HC 89.996
7 13 32 C3 C3 HC 179.974
7 13 33 C3 C3 HC 90.001
13 7 14 C3 C3 C3 71.996
7 14 34 C3 C3 HC 90.000
7 14 35 C3 C3 HC 179.974
7 14 36 C3 C3 HC 90.000
10 8 9 C3 C3 C3 71.996
8 9 28 C3 C3 HC 90.001
8 9 29 C3 C3 HC 179.974
8 9 30 C3 C3 HC 89.996
9 8 10 C3 C3 C3 71.996
8 10 25 C3 C3 HC 90.000
8 10 26 C3 C3 HC 179.974
8 10 27 C3 C3 HC 90.000
29 9 28 HC C3 HC 90.012
30 9 28 HC C3 HC 179.974
28 9 29 HC C3 HC 90.012
30 9 29 HC C3 HC 89.991
28 9 30 HC C3 HC 179.974
29 9 30 HC C3 HC 89.991
26 10 25 HC C3 HC 90.000
27 10 25 HC C3 HC 179.974
25 10 26 HC C3 HC 90.000
27 10 26 HC C3 HC 90.000
25 10 27 HC C3 HC 179.974
26 10 27 HC C3 HC 90.000
23 11 22 HC C3 HC 90.012
24 11 22 HC C3 HC 179.974
22 11 23 HC C3 HC 90.012
24 11 23 HC C3 HC 89.991
22 11 24 HC C3 HC 179.974
23 11 24 HC C3 HC 89.991
20 12 19 HC C3 HC 90.000
21 12 19 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
21 12 20 HC C3 HC 90.000
19 12 21 HC C3 HC 179.974
20 12 21 HC C3 HC 90.000
32 13 31 HC C3 HC 89.991
33 13 31 HC C3 HC 179.974
31 13 32 HC C3 HC 89.991
33 13 32 HC C3 HC 90.012
31 13 33 HC C3 HC 179.974
32 13 33 HC C3 HC 90.012
35 14 34 HC C3 HC 90.000
36 14 34 HC C3 HC 179.974
34 14 35 HC C3 HC 90.000
36 14 35 HC C3 HC 90.000
34 14 36 HC C3 HC 179.974
35 14 36 HC C3 HC 90.000
38 15 37 HC C3 HC 89.991
39 15 37 HC C3 HC 179.974
37 15 38 HC C3 HC 89.991
39 15 38 HC C3 HC 90.012
37 15 39 HC C3 HC 179.974
38 15 39 HC C3 HC 90.012
41 16 40 HC C3 HC 90.000
42 16 40 HC C3 HC 179.974
40 16 41 HC C3 HC 90.000
42 16 41 HC C3 HC 90.000
40 16 42 HC C3 HC 179.974
41 16 42 HC C3 HC 90.000
TORSION ANGLES
17 1 5 8 0.026
17 1 5 15 179.974
17 1 5 16 179.974
5 1 17 2 0.026
5 1 17 18 179.974
17 2 8 5 0.026
17 2 8 9 179.974
17 2 8 10 179.974
8 2 17 1 0.026
8 2 17 18 179.974
18 3 7 6 0.026
18 3 7 13 179.974
18 3 7 14 179.974
7 3 18 4 0.026
7 3 18 17 179.974
18 4 6 7 0.026
18 4 6 11 179.974
18 4 6 12 179.974
6 4 18 3 0.026
6 4 18 17 179.974
1 5 8 2 0.026
1 5 8 9 179.974
1 5 8 10 179.974
15 5 8 2 179.974
15 5 8 9 0.026
15 5 8 10 0.026
16 5 8 2 179.974
16 5 8 9 0.026
16 5 8 10 0.026
1 5 15 37 0.026
1 5 15 38 0.026
1 5 15 39 179.974
8 5 15 37 179.974
8 5 15 38 179.974
8 5 15 39 0.026
16 5 15 37 179.974
16 5 15 38 179.974
16 5 15 39 0.026
1 5 16 40 0.026
1 5 16 41 180.000
1 5 16 42 179.974
8 5 16 40 179.974
8 5 16 41 180.000
8 5 16 42 0.026
15 5 16 40 0.026
15 5 16 41 180.000
15 5 16 42 179.974
4 6 7 3 0.026
4 6 7 13 179.974
4 6 7 14 179.974
11 6 7 3 179.974
11 6 7 13 0.026
11 6 7 14 0.026
12 6 7 3 179.974
12 6 7 13 0.026
12 6 7 14 0.026
4 6 11 22 179.974
4 6 11 23 0.026
4 6 11 24 0.026
7 6 11 22 0.026
7 6 11 23 179.974
7 6 11 24 179.974
12 6 11 22 0.026
12 6 11 23 179.974
12 6 11 24 179.974
4 6 12 19 179.974
4 6 12 20 180.000
4 6 12 21 0.026
7 6 12 19 0.026
7 6 12 20 180.000
7 6 12 21 179.974
11 6 12 19 179.974
11 6 12 20 180.000
11 6 12 21 0.026
3 7 13 31 0.026
3 7 13 32 0.026
3 7 13 33 179.974
6 7 13 31 179.974
6 7 13 32 179.974
6 7 13 33 0.026
14 7 13 31 179.974
14 7 13 32 179.974
14 7 13 33 0.026
3 7 14 34 0.026
3 7 14 35 180.000
3 7 14 36 179.974
6 7 14 34 179.974
6 7 14 35 180.000
6 7 14 36 0.026
13 7 14 34 0.026
13 7 14 35 180.000
13 7 14 36 179.974
2 8 9 28 179.974
2 8 9 29 0.026
2 8 9 30 0.026
5 8 9 28 0.026
5 8 9 29 179.974
5 8 9 30 179.974
10 8 9 28 0.026
10 8 9 29 179.974
10 8 9 30 179.974
2 8 10 25 179.974
2 8 10 26 180.000
2 8 10 27 0.026
5 8 10 25 0.026
5 8 10 26 180.000
5 8 10 27 179.974
9 8 10 25 179.974
9 8 10 26 180.000
9 8 10 27 0.026
1 17 18 3 179.974
1 17 18 4 0.026
2 17 18 3 0.026
2 17 18 4 179.974
|