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1,6-Heptadiyne |
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ID: API-45656 CAS:2396-63-6 Supplier:APIchem SMILES:C(CC#C)CC#C ChemMol.com FORMULA: C7H8
MASS: 92.1384
EXACT MASS: 92.0626003
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 1.0000 1.7320 0.0000
C 4 1.7321 1.0001 2.6458 0.0000
C 5 1.7320 2.6457 1.0000 3.4641 0.0000
C 6 2.6458 2.0000 3.6055 1.0000 4.3589 0.0000
C 7 2.6458 3.6055 2.0000 4.3590 1.0001 5.1962
H 8 0.6199 1.5967 1.0812 2.1829 1.4155 2.9967
H 9 0.6199 1.0812 1.5967 1.4156 2.1828 2.1997
H 10 1.5968 0.6201 2.1829 1.0813 3.1512 1.9884
H 11 1.0813 0.6200 1.4156 1.5968 2.4059 2.5913
H 12 1.0813 1.4156 0.6200 2.4060 1.5967 3.4020
H 13 1.5967 2.1828 0.6200 3.1512 1.0813 4.1346
H 14 3.2380 2.6200 4.2100 1.6199 4.9339 0.6200
H 15 3.2380 4.2100 2.6200 4.9340 1.6200 5.7415
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.1997 0.0000
H 9 2.9967 0.7970 0.0000
H 10 4.1347 2.2064 1.6889 0.0000
H 11 3.4020 1.6888 1.4515 0.7971 0.0000
H 12 2.5913 1.4515 1.6888 1.7321 0.9350 0.0000
H 13 1.9885 1.6888 2.2063 2.5291 1.7320 0.7970
H 14 5.7415 3.5494 2.7569 2.5855 3.2096 4.0205
H 15 0.6200 2.7569 3.5494 4.7479 4.0205 3.2096
H 13 H 14 H 15
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H 13 0.0000
H 14 4.7478 0.0000
H 15 2.5855 6.2700 0.0000
ATOMIC CHARGES
C 1 -0.0313127567
C 2 0.0097369649
C 3 0.0097369649
C 4 -0.1055440692
C 5 -0.1055440692
C 6 -0.1191722225
C 7 -0.1191722225
H 8 0.0283288330
H 9 0.0283288330
H 10 0.0397563665
H 11 0.0397563665
H 12 0.0397563665
H 13 0.0397563665
H 14 0.1227941392
H 15 0.1227941392
BOND ANGLES
3 1 2 C3 C3 C3 119.999
1 2 4 C3 C3 C1 120.001
1 2 10 C3 C3 HC 160.003
1 2 11 C3 C3 HC 80.006
8 1 2 HC C3 C3 160.002
1 2 4 C3 C3 C1 120.001
1 2 10 C3 C3 HC 160.003
1 2 11 C3 C3 HC 80.006
9 1 2 HC C3 C3 80.000
1 2 4 C3 C3 C1 120.001
1 2 10 C3 C3 HC 160.003
1 2 11 C3 C3 HC 80.006
2 1 3 C3 C3 C3 119.999
1 3 5 C3 C3 C1 119.999
1 3 12 C3 C3 HC 80.006
1 3 13 C3 C3 HC 159.996
8 1 3 HC C3 C3 80.000
1 3 5 C3 C3 C1 119.999
1 3 12 C3 C3 HC 80.006
1 3 13 C3 C3 HC 159.996
9 1 3 HC C3 C3 160.002
1 3 5 C3 C3 C1 119.999
1 3 12 C3 C3 HC 80.006
1 3 13 C3 C3 HC 159.996
2 1 8 C3 C3 HC 160.002
3 1 8 C3 C3 HC 80.000
9 1 8 HC C3 HC 80.002
2 1 9 C3 C3 HC 80.000
3 1 9 C3 C3 HC 160.002
8 1 9 HC C3 HC 80.002
10 2 4 HC C3 C1 79.996
2 4 6 C3 C1 C1 179.974
11 2 4 HC C3 C1 159.993
2 4 6 C3 C1 C1 179.974
4 2 10 C1 C3 HC 79.996
11 2 10 HC C3 HC 79.997
4 2 11 C1 C3 HC 159.993
10 2 11 HC C3 HC 79.997
12 3 5 HC C3 C1 159.996
3 5 7 C3 C1 C1 179.974
13 3 5 HC C3 C1 80.006
3 5 7 C3 C1 C1 179.974
5 3 12 C1 C3 HC 159.996
13 3 12 HC C3 HC 79.990
5 3 13 C1 C3 HC 80.006
12 3 13 HC C3 HC 79.990
TORSION ANGLES
3 1 2 4 179.974
3 1 2 10 0.026
3 1 2 11 0.026
8 1 2 4 0.026
8 1 2 10 179.974
8 1 2 11 179.974
9 1 2 4 0.026
9 1 2 10 179.974
9 1 2 11 179.974
2 1 3 5 179.974
2 1 3 12 0.026
2 1 3 13 0.026
8 1 3 5 0.026
8 1 3 12 179.974
8 1 3 13 179.974
9 1 3 5 0.026
9 1 3 12 179.974
9 1 3 13 179.974
1 2 4 6 0.026
10 2 4 6 179.974
11 2 4 6 179.974
1 3 5 7 179.974
12 3 5 7 0.026
13 3 5 7 0.026
2 4 6 14 0.026
3 5 7 15 179.974
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