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1,4-Decadiyne |
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ID: API-42855 CAS:929-53-3 Supplier:APIchem SMILES:C(CC)CC#CCCC#C ChemMol.com FORMULA: C10H14
MASS: 134.2182
EXACT MASS: 134.1095504
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.0000 0.0000
C 3 1.0001 1.7321 0.0000
C 4 1.7320 1.0000 2.6458 0.0000
C 5 1.7321 2.6458 1.0000 3.4641 0.0000
C 6 3.6056 4.5826 3.0000 5.2915 2.0000 0.0000
C 7 4.3590 5.2915 3.6055 6.0828 2.6458 1.0000
C 8 2.6458 3.6055 2.0000 4.3589 1.0000 1.0001
C 9 5.2915 6.2450 4.5826 7.0000 3.6055 1.7320
C 10 6.2450 7.2111 5.5677 7.9372 4.5826 2.6457
H 11 0.6200 1.5968 1.0812 2.1829 1.4155 3.1102
H 12 0.6199 1.0812 1.5968 1.4155 2.1829 3.8982
H 13 1.5967 0.6200 2.1829 1.0813 3.1512 5.1246
H 14 1.0812 0.6201 1.4156 1.5968 2.4059 4.3998
H 15 1.0813 1.4157 0.6200 2.4060 1.5967 3.5889
H 16 1.5968 2.1829 0.6200 3.1512 1.0813 2.9562
H 17 1.5200 1.1766 2.5121 0.6200 3.1995 4.9081
H 18 2.2900 1.6199 3.2380 0.6200 4.0130 5.7745
H 19 2.1114 1.1766 2.9083 0.6200 3.8121 5.7167
H 20 4.1347 5.1245 3.5888 5.7858 2.5913 0.6199
H 21 3.4019 4.3997 2.9560 5.0192 1.9884 0.6200
H 22 3.9317 4.8263 3.1101 5.6637 2.1996 1.0812
H 23 4.7288 5.6193 3.8981 6.4607 2.9967 1.5967
H 24 6.8429 7.8144 6.1810 8.5255 5.1928 3.2380
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.6458 0.0000
C 10 2.0000 3.6055 1.0000 0.0000
H 11 3.9317 2.1996 4.8263 5.7556 0.0000
H 12 4.7288 2.9967 5.6193 6.5415 0.7971 0.0000
H 13 5.7859 4.1346 6.7558 7.7334 2.2064 1.6888
H 14 5.0192 3.4019 5.9981 6.9829 1.6888 1.4515
H 15 4.1346 2.5913 5.1245 6.1176 1.4515 1.6889
H 16 3.4020 1.9884 4.3998 5.3984 1.6888 2.2064
H 17 5.7523 4.0203 6.6344 7.5459 1.8217 1.0254
H 18 6.6018 4.8707 7.4969 8.4157 2.6726 1.8777
H 19 6.4560 4.7545 7.3996 8.3563 2.6420 1.9300
H 20 1.0812 1.5968 1.4155 2.1996 3.6055 4.3770
H 21 1.5968 1.0812 2.1829 2.9967 2.8483 3.6055
H 22 0.6200 1.4155 1.5968 2.5913 3.5615 4.3534
H 23 0.6199 2.1829 1.0812 1.9884 4.3534 5.1469
H 24 2.6200 4.2101 1.6200 0.6201 6.3427 7.1239
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.7321 0.9350 0.0000
H 16 2.5291 1.7320 0.7970 0.0000
H 17 1.5201 1.7880 2.4200 3.0828 0.0000
H 18 1.6310 2.2128 3.0232 3.7599 0.8768 0.0000
H 19 0.8924 1.6344 2.5476 3.3355 1.2399 0.8768
H 20 5.6824 4.9751 4.1867 3.5710 5.3673 6.2413
H 21 4.9751 4.2993 3.5709 3.0407 4.5846 5.4602
H 22 5.2915 4.5113 3.6055 2.8483 5.3780 6.2070
H 23 6.0761 5.2915 4.3769 3.6056 6.1720 7.0034
H 24 8.3423 7.5956 6.7344 6.0178 8.1216 8.9941
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 6.2380 0.0000
H 21 5.4895 0.7971 0.0000
H 22 6.0000 1.4514 1.6887 0.0000
H 23 6.7940 1.6887 2.2063 0.7971 0.0000
H 24 8.9542 2.7569 3.5495 3.2097 2.5855 0.0000
ATOMIC CHARGES
C 1 -0.0424205175
C 2 -0.0550588872
C 3 0.0091217433
C 4 -0.0652485200
C 5 -0.1021916259
C 6 0.0199444713
C 7 0.0197075504
C 8 -0.1012931403
C 9 -0.1046462092
C 10 -0.1191439366
H 11 0.0274188045
H 12 0.0274188045
H 13 0.0262921280
H 14 0.0262921280
H 15 0.0397356960
H 16 0.0397356960
H 17 0.0229778533
H 18 0.0229778533
H 19 0.0229778533
H 20 0.0406557702
H 21 0.0406557702
H 22 0.0406481114
H 23 0.0406481114
H 24 0.1227944918
BOND ANGLES
3 1 2 C3 C3 C3 120.001
1 2 4 C3 C3 C3 119.999
1 2 13 C3 C3 HC 159.996
1 2 14 C3 C3 HC 79.999
11 1 2 HC C3 C3 160.009
1 2 4 C3 C3 C3 119.999
1 2 13 C3 C3 HC 159.996
1 2 14 C3 C3 HC 79.999
12 1 2 HC C3 C3 80.000
1 2 4 C3 C3 C3 119.999
1 2 13 C3 C3 HC 159.996
1 2 14 C3 C3 HC 79.999
2 1 3 C3 C3 C3 120.001
1 3 5 C3 C3 C1 120.001
1 3 15 C3 C3 HC 80.003
1 3 16 C3 C3 HC 159.993
11 1 3 HC C3 C3 79.990
1 3 5 C3 C3 C1 120.001
1 3 15 C3 C3 HC 80.003
1 3 16 C3 C3 HC 159.993
12 1 3 HC C3 C3 159.999
1 3 5 C3 C3 C1 120.001
1 3 15 C3 C3 HC 80.003
1 3 16 C3 C3 HC 159.993
2 1 11 C3 C3 HC 160.009
3 1 11 C3 C3 HC 79.990
12 1 11 HC C3 HC 80.009
2 1 12 C3 C3 HC 80.000
3 1 12 C3 C3 HC 159.999
11 1 12 HC C3 HC 80.009
13 2 4 HC C3 C3 80.006
2 4 17 C3 C3 HC 89.999
2 4 18 C3 C3 HC 179.974
2 4 19 C3 C3 HC 90.001
14 2 4 HC C3 C3 160.003
2 4 17 C3 C3 HC 89.999
2 4 18 C3 C3 HC 179.974
2 4 19 C3 C3 HC 90.001
4 2 13 C3 C3 HC 80.006
14 2 13 HC C3 HC 79.997
4 2 14 C3 C3 HC 160.003
13 2 14 HC C3 HC 79.997
15 3 5 HC C3 C1 159.996
3 5 8 C3 C1 C1 179.974
16 3 5 HC C3 C1 80.006
3 5 8 C3 C1 C1 179.974
5 3 15 C1 C3 HC 159.996
16 3 15 HC C3 HC 79.990
5 3 16 C1 C3 HC 80.006
15 3 16 HC C3 HC 79.990
18 4 17 HC C3 HC 90.000
19 4 17 HC C3 HC 179.974
17 4 18 HC C3 HC 90.000
19 4 18 HC C3 HC 90.000
17 4 19 HC C3 HC 179.974
18 4 19 HC C3 HC 90.000
8 6 7 C1 C3 C3 120.001
6 7 9 C3 C3 C1 119.999
6 7 22 C3 C3 HC 79.993
6 7 23 C3 C3 HC 160.002
20 6 7 HC C3 C3 80.000
6 7 9 C3 C3 C1 119.999
6 7 22 C3 C3 HC 79.993
6 7 23 C3 C3 HC 160.002
21 6 7 HC C3 C3 160.009
6 7 9 C3 C3 C1 119.999
6 7 22 C3 C3 HC 79.993
6 7 23 C3 C3 HC 160.002
7 6 8 C3 C3 C1 120.001
20 6 8 HC C3 C1 159.999
21 6 8 HC C3 C1 79.990
7 6 20 C3 C3 HC 80.000
8 6 20 C1 C3 HC 159.999
21 6 20 HC C3 HC 80.009
7 6 21 C3 C3 HC 160.009
8 6 21 C1 C3 HC 79.990
20 6 21 HC C3 HC 80.009
22 7 9 HC C3 C1 160.009
7 9 10 C3 C1 C1 179.974
23 7 9 HC C3 C1 80.000
7 9 10 C3 C1 C1 179.974
9 7 22 C1 C3 HC 160.009
23 7 22 HC C3 HC 80.009
9 7 23 C1 C3 HC 80.000
22 7 23 HC C3 HC 80.009
TORSION ANGLES
3 1 2 4 179.974
3 1 2 13 0.026
3 1 2 14 0.026
11 1 2 4 0.026
11 1 2 13 179.974
11 1 2 14 179.974
12 1 2 4 0.026
12 1 2 13 179.974
12 1 2 14 179.974
2 1 3 5 179.974
2 1 3 15 0.026
2 1 3 16 0.026
11 1 3 5 0.026
11 1 3 15 179.974
11 1 3 16 179.974
12 1 3 5 0.026
12 1 3 15 179.974
12 1 3 16 179.974
1 2 4 17 0.026
1 2 4 18 0.026
1 2 4 19 179.974
13 2 4 17 179.974
13 2 4 18 179.974
13 2 4 19 0.026
14 2 4 17 179.974
14 2 4 18 179.974
14 2 4 19 0.026
1 3 5 8 0.026
15 3 5 8 179.974
16 3 5 8 179.974
3 5 8 6 179.974
8 6 7 9 179.974
8 6 7 22 0.026
8 6 7 23 0.026
20 6 7 9 0.026
20 6 7 22 179.974
20 6 7 23 179.974
21 6 7 9 0.026
21 6 7 22 179.974
21 6 7 23 179.974
7 6 8 5 0.026
20 6 8 5 179.974
21 6 8 5 179.974
6 7 9 10 180.000
22 7 9 10 180.000
23 7 9 10 180.000
7 9 10 24 180.000
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