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3,3-Diphenylpropiononitrile |
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ID: API-45491 CAS:2286-54-6 Supplier:APIchem SMILES:N#CCC(c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C15H13N
MASS: 207.2704
EXACT MASS: 207.1047994
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 2.6457 0.0000
C 3 3.6055 1.0000 0.0000
C 4 2.6457 1.0000 1.7320 0.0000
C 5 2.0000 1.0000 1.7320 1.7320 0.0000
C 6 4.3589 1.7320 1.0000 2.0000 2.6457 0.0000
C 7 2.0000 1.7320 2.6457 1.0000 2.0000 3.0000
C 8 4.0000 1.7320 1.0000 2.6457 2.0000 1.7320
C 9 3.6056 1.7321 2.0000 1.0001 2.6458 1.7321
C 10 5.2915 2.6457 1.7320 3.0000 3.4641 1.0000
C 11 2.6458 2.6458 3.4641 1.7321 3.0000 3.6056
C 12 5.0000 2.6457 1.7320 3.4641 3.0000 2.0000
C 13 4.0000 2.6458 3.0000 1.7321 3.4641 2.6458
C 14 5.5678 3.0000 2.0000 3.6055 3.6055 1.7320
C 15 3.6055 3.0000 3.6056 2.0000 3.6055 3.4641
C 16 1.0000 1.7320 2.6457 2.0000 1.0000 3.4641
H 17 2.0699 0.6200 1.6200 0.8743 0.8743 2.2901
H 18 1.9884 1.5968 2.1829 2.3451 0.6200 3.1512
H 19 2.5913 1.0812 1.4155 2.0294 0.6200 2.4059
H 20 4.3318 1.8397 1.4158 1.7733 2.8292 0.6201
H 21 1.3800 1.8397 2.8292 1.4158 1.7732 3.3533
H 22 3.7289 1.8396 1.4157 2.8291 1.7732 2.2900
H 23 4.0601 1.8397 1.7733 1.4158 2.8292 1.2347
H 24 5.7745 3.1408 2.2901 3.3533 4.0130 1.4158
H 25 2.6009 3.1408 4.0131 2.2901 3.3533 4.2101
H 26 5.3371 3.1407 2.2900 4.0130 3.3533 2.6199
H 27 4.6200 3.1408 3.3533 2.2901 4.0130 2.8292
H 28 6.1810 3.6200 2.6200 4.2100 4.2100 2.2901
H 29 4.0601 3.6200 4.2100 2.6200 4.2100 4.0130
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 1.7321 3.0000 0.0000
C 10 4.0000 2.0000 2.6458 0.0000
C 11 1.0001 4.3589 2.0000 4.5826 0.0000
C 12 4.3589 1.0000 3.6056 1.7320 5.1962 0.0000
C 13 2.0000 4.0000 1.0000 3.4641 1.7320 4.5826
C 14 4.5826 1.7320 3.4641 1.0000 5.2915 1.0000
C 15 1.7321 4.5826 1.7320 4.3589 1.0000 5.2915
C 16 1.7320 3.0000 3.0000 4.3589 2.6458 4.0000
H 17 1.2346 2.2901 1.8397 3.2380 2.2146 3.2380
H 18 2.5068 2.1944 3.2657 3.8917 3.4977 3.1671
H 19 2.5067 1.4332 2.8113 3.1021 3.4977 2.4267
H 20 2.7431 2.2901 1.2347 1.4158 3.2069 2.6200
H 21 0.6200 3.5191 2.2901 4.3433 1.4158 4.4726
H 22 3.5191 0.6200 3.3533 2.6199 4.4726 1.4158
H 23 2.2901 2.7431 0.6200 2.0699 2.6200 3.2069
H 24 4.3433 2.6200 2.8292 0.6201 4.8212 2.2901
H 25 1.4158 4.8708 2.6200 5.1927 0.6200 5.7415
H 26 4.8707 1.4158 4.2100 2.2900 5.7415 0.6200
H 27 2.6200 4.3433 1.4157 3.5192 2.2900 4.8212
H 28 5.1927 2.2901 4.0131 1.4158 5.8809 1.4158
H 29 2.2901 5.1927 2.2900 4.8708 1.4157 5.8808
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 4.3589 0.0000
C 15 1.0000 5.1962 0.0000
C 16 3.6055 4.5826 3.4641 0.0000
H 17 2.6009 3.6200 2.7431 1.2346 0.0000
H 18 4.0761 3.8982 4.1713 1.0812 1.4767 0.0000
H 19 3.7220 3.1102 4.0023 1.5967 1.2868 0.7971
H 20 2.0699 2.2901 2.9435 3.5192 2.2901 3.3947
H 21 2.6200 4.8212 2.2901 1.2347 1.2347 2.1693
H 22 4.3433 2.2900 4.8212 2.7431 2.2900 1.7992
H 23 1.4158 2.9436 2.2901 3.3533 2.1302 3.4355
H 24 3.5191 1.4158 4.4726 4.8708 3.7058 4.4691
H 25 2.2901 5.8809 1.4158 2.8292 2.6458 3.7875
H 26 5.1927 1.4157 5.8808 4.3433 3.7058 3.4185
H 27 0.6200 4.4726 1.4158 4.2100 3.1644 4.6305
H 28 4.8708 0.6200 5.7415 5.1927 4.2400 4.4781
H 29 1.4158 5.7415 0.6200 4.0130 3.3533 4.7658
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.7169 0.0000
H 21 2.3584 3.1864 0.0000
H 22 1.1541 2.8059 3.4641 0.0000
H 23 2.8610 0.6582 2.8059 3.1864 0.0000
H 24 3.6870 1.6200 4.7432 3.2400 2.2146 0.0000
H 25 3.8988 3.8242 1.6200 4.9340 3.2400 5.4400
H 26 2.7467 3.2400 4.9340 1.6200 3.8242 2.8059
H 27 4.2218 2.2145 3.2400 4.7431 1.6199 3.4641
H 28 3.6980 2.8059 5.4400 2.8059 3.4641 1.6200
H 29 4.6186 3.4641 2.8059 5.4399 2.8059 4.9340
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 6.2700 0.0000
H 27 2.8059 5.4399 0.0000
H 28 6.4759 1.6199 4.9340 0.0000
H 29 1.6199 6.4759 1.6200 6.2700 0.0000
ATOMIC CHARGES
N 1 -0.1965378196
C 2 0.0219489700
C 3 -0.0390088545
C 4 -0.0390088545
C 5 0.0455782282
C 6 -0.0579616414
C 7 -0.0579616414
C 8 -0.0579616414
C 9 -0.0579616414
C 10 -0.0614825106
C 11 -0.0614825106
C 12 -0.0614825106
C 13 -0.0614825106
C 14 -0.0617412434
C 15 -0.0617412434
C 16 0.0634373713
H 17 0.0406961819
H 18 0.0426896858
H 19 0.0426896858
H 20 0.0620477714
H 21 0.0620477714
H 22 0.0620477714
H 23 0.0620477714
H 24 0.0617666751
H 25 0.0617666751
H 26 0.0617666751
H 27 0.0617666751
H 28 0.0617583573
H 29 0.0617583573
BOND ANGLES
4 2 3 Car C3 Car 120.001
2 3 6 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
5 2 3 C3 C3 Car 120.001
2 3 6 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
17 2 3 HC C3 Car 179.974
2 3 6 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
3 2 4 Car C3 Car 120.001
2 4 7 C3 Car Car 120.001
2 4 9 C3 Car Car 120.001
5 2 4 C3 C3 Car 119.999
2 4 7 C3 Car Car 120.001
2 4 9 C3 Car Car 120.001
17 2 4 HC C3 Car 59.999
2 4 7 C3 Car Car 120.001
2 4 9 C3 Car Car 120.001
3 2 5 Car C3 C3 120.001
2 5 16 C3 C3 C1 120.001
2 5 18 C3 C3 HC 160.002
2 5 19 C3 C3 HC 79.995
4 2 5 Car C3 C3 119.999
2 5 16 C3 C3 C1 120.001
2 5 18 C3 C3 HC 160.002
2 5 19 C3 C3 HC 79.995
17 2 5 HC C3 C3 59.999
2 5 16 C3 C3 C1 120.001
2 5 18 C3 C3 HC 160.002
2 5 19 C3 C3 HC 79.995
3 2 17 Car C3 HC 179.974
4 2 17 Car C3 HC 59.999
5 2 17 C3 C3 HC 59.999
8 3 6 Car Car Car 119.999
3 6 10 Car Car Car 120.001
3 6 20 Car Car HC 120.002
6 3 8 Car Car Car 119.999
3 8 12 Car Car Car 120.001
3 8 22 Car Car HC 119.998
9 4 7 Car Car Car 119.998
4 7 11 Car Car Car 119.998
4 7 21 Car Car HC 120.002
7 4 9 Car Car Car 119.998
4 9 13 Car Car Car 120.001
4 9 23 Car Car HC 119.998
18 5 16 HC C3 C1 79.997
19 5 16 HC C3 C1 160.004
16 5 18 C1 C3 HC 79.997
19 5 18 HC C3 HC 80.007
16 5 19 C1 C3 HC 160.004
18 5 19 HC C3 HC 80.007
20 6 10 HC Car Car 119.997
6 10 14 Car Car Car 120.001
6 10 24 Car Car HC 119.997
10 6 20 Car Car HC 119.997
21 7 11 HC Car Car 120.000
7 11 15 Car Car Car 120.001
7 11 25 Car Car HC 119.998
11 7 21 Car Car HC 120.000
22 8 12 HC Car Car 120.002
8 12 14 Car Car Car 120.001
8 12 26 Car Car HC 120.002
12 8 22 Car Car HC 120.002
23 9 13 HC Car Car 120.001
9 13 15 Car Car Car 120.001
9 13 27 Car Car HC 119.998
13 9 23 Car Car HC 120.001
24 10 14 HC Car Car 120.002
10 14 28 Car Car HC 120.001
14 10 24 Car Car HC 120.002
25 11 15 HC Car Car 120.001
11 15 29 Car Car HC 119.998
15 11 25 Car Car HC 120.001
26 12 14 HC Car Car 119.998
12 14 28 Car Car HC 120.001
14 12 26 Car Car HC 119.998
27 13 15 HC Car Car 120.002
13 15 29 Car Car HC 120.002
15 13 27 Car Car HC 120.002
TORSION ANGLES
4 2 3 6 0.026
4 2 3 8 179.974
5 2 3 6 179.974
5 2 3 8 0.026
17 2 3 6 180.000
17 2 3 8 180.000
3 2 4 7 179.974
3 2 4 9 0.026
5 2 4 7 0.026
5 2 4 9 179.974
17 2 4 7 0.026
17 2 4 9 179.974
3 2 5 16 179.974
3 2 5 18 0.026
3 2 5 19 0.026
4 2 5 16 0.026
4 2 5 18 179.974
4 2 5 19 179.974
17 2 5 16 0.026
17 2 5 18 179.974
17 2 5 19 179.974
2 3 6 10 179.974
2 3 6 20 0.026
8 3 6 10 0.026
8 3 6 20 179.974
2 3 8 12 179.974
2 3 8 22 0.026
6 3 8 12 0.026
6 3 8 22 179.974
2 4 7 11 179.974
2 4 7 21 0.026
9 4 7 11 0.026
9 4 7 21 179.974
2 4 9 13 179.974
2 4 9 23 0.026
7 4 9 13 0.026
7 4 9 23 179.974
2 5 16 1 180.000
18 5 16 1 180.000
19 5 16 1 180.000
3 6 10 14 0.026
3 6 10 24 179.974
20 6 10 14 179.974
20 6 10 24 0.026
4 7 11 15 0.026
4 7 11 25 179.974
21 7 11 15 179.974
21 7 11 25 0.026
3 8 12 14 0.026
3 8 12 26 179.974
22 8 12 14 179.974
22 8 12 26 0.026
4 9 13 15 0.026
4 9 13 27 179.974
23 9 13 15 179.974
23 9 13 27 0.026
6 10 14 12 0.026
6 10 14 28 179.974
24 10 14 12 179.974
24 10 14 28 0.026
7 11 15 13 0.026
7 11 15 29 179.974
25 11 15 13 179.974
25 11 15 29 0.026
8 12 14 10 0.026
8 12 14 28 179.974
26 12 14 10 179.974
26 12 14 28 0.026
9 13 15 11 0.026
9 13 15 29 179.974
27 13 15 11 179.974
27 13 15 29 0.026
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