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1,7-Octadiyne |
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ID: API-42675 CAS:871-84-1 Supplier:APIchem SMILES:C(CCC#C)CC#C ChemMol.com FORMULA: C8H10
MASS: 106.1650
EXACT MASS: 106.0782503
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 1.7321 3.4641 1.0000 4.3589 0.0000
C 7 2.6458 3.6055 2.0000 4.3590 1.0001 5.2915
C 8 3.6055 2.6458 4.3589 2.0000 5.2915 1.0000
H 9 1.5968 0.6200 2.1829 1.0812 3.1512 1.4155
H 10 1.0812 0.6199 1.4155 1.5968 2.4059 2.1829
H 11 0.6199 1.5967 1.0812 2.1829 1.4155 3.1512
H 12 0.6199 1.0812 1.5967 1.4156 2.1828 2.4060
H 13 1.0812 1.4155 0.6199 2.4060 1.5967 3.1022
H 14 1.5967 2.1828 0.6199 3.1512 1.0812 3.8917
H 15 1.4155 1.0812 2.4059 0.6200 3.1021 1.5968
H 16 2.1829 1.5968 3.1512 0.6199 3.8917 1.0812
H 17 3.2380 4.2100 2.6200 4.9340 1.6200 5.8809
H 18 4.2100 3.2380 4.9339 2.6199 5.8808 1.6199
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 6.2450 0.0000
H 9 4.1347 2.1996 0.0000
H 10 3.4019 2.9967 0.7971 0.0000
H 11 2.1997 4.1346 2.2063 1.6887 0.0000
H 12 2.9967 3.4019 1.6888 1.4514 0.7970 0.0000
H 13 2.5913 3.9317 1.7321 0.9350 1.4514 1.6887
H 14 1.9884 4.7287 2.5291 1.7320 1.6887 2.2062
H 15 3.9317 2.5913 1.4514 1.6887 1.7320 0.9350
H 16 4.7288 1.9884 1.6887 2.2063 2.5291 1.7321
H 17 0.6200 6.8428 4.7479 4.0204 2.7569 3.5494
H 18 6.8428 0.6200 2.7568 3.5494 4.7478 4.0204
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7970 0.0000
H 15 2.3120 2.9752 0.0000
H 16 2.9752 3.6917 0.7971 0.0000
H 17 3.2096 2.5855 4.4810 5.2763 0.0000
H 18 4.4810 5.2762 3.2096 2.5854 7.4443 0.0000
ATOMIC CHARGES
C 1 -0.0413278964
C 2 -0.0413278964
C 3 0.0089128640
C 4 0.0089128640
C 5 -0.1055729446
C 6 -0.1055729446
C 7 -0.1191725778
C 8 -0.1191725778
H 9 0.0274547766
H 10 0.0274547766
H 11 0.0274547766
H 12 0.0274547766
H 13 0.0397284319
H 14 0.0397284319
H 15 0.0397284319
H 16 0.0397284319
H 17 0.1227941378
H 18 0.1227941378
BOND ANGLES
3 1 2 C3 C3 C3 119.999
1 2 4 C3 C3 C3 120.001
1 2 9 C3 C3 HC 160.009
1 2 10 C3 C3 HC 80.000
11 1 2 HC C3 C3 160.002
1 2 4 C3 C3 C3 120.001
1 2 9 C3 C3 HC 160.009
1 2 10 C3 C3 HC 80.000
12 1 2 HC C3 C3 80.000
1 2 4 C3 C3 C3 120.001
1 2 9 C3 C3 HC 160.009
1 2 10 C3 C3 HC 80.000
2 1 3 C3 C3 C3 119.999
1 3 5 C3 C3 C1 119.999
1 3 13 C3 C3 HC 80.000
1 3 14 C3 C3 HC 160.002
11 1 3 HC C3 C3 80.000
1 3 5 C3 C3 C1 119.999
1 3 13 C3 C3 HC 80.000
1 3 14 C3 C3 HC 160.002
12 1 3 HC C3 C3 160.002
1 3 5 C3 C3 C1 119.999
1 3 13 C3 C3 HC 80.000
1 3 14 C3 C3 HC 160.002
2 1 11 C3 C3 HC 160.002
3 1 11 C3 C3 HC 80.000
12 1 11 HC C3 HC 80.002
2 1 12 C3 C3 HC 80.000
3 1 12 C3 C3 HC 160.002
11 1 12 HC C3 HC 80.002
9 2 4 HC C3 C3 79.990
2 4 6 C3 C3 C1 120.001
2 4 15 C3 C3 HC 79.990
2 4 16 C3 C3 HC 159.999
10 2 4 HC C3 C3 159.999
2 4 6 C3 C3 C1 120.001
2 4 15 C3 C3 HC 79.990
2 4 16 C3 C3 HC 159.999
4 2 9 C3 C3 HC 79.990
10 2 9 HC C3 HC 80.009
4 2 10 C3 C3 HC 159.999
9 2 10 HC C3 HC 80.009
13 3 5 HC C3 C1 160.002
3 5 7 C3 C1 C1 179.974
14 3 5 HC C3 C1 80.000
3 5 7 C3 C1 C1 179.974
5 3 13 C1 C3 HC 160.002
14 3 13 HC C3 HC 80.002
5 3 14 C1 C3 HC 80.000
13 3 14 HC C3 HC 80.002
15 4 6 HC C3 C1 160.009
4 6 8 C3 C1 C1 179.974
16 4 6 HC C3 C1 80.000
4 6 8 C3 C1 C1 179.974
6 4 15 C1 C3 HC 160.009
16 4 15 HC C3 HC 80.009
6 4 16 C1 C3 HC 80.000
15 4 16 HC C3 HC 80.009
TORSION ANGLES
3 1 2 4 179.974
3 1 2 9 0.026
3 1 2 10 0.026
11 1 2 4 0.026
11 1 2 9 179.974
11 1 2 10 179.974
12 1 2 4 0.026
12 1 2 9 179.974
12 1 2 10 179.974
2 1 3 5 179.974
2 1 3 13 0.026
2 1 3 14 0.026
11 1 3 5 0.026
11 1 3 13 179.974
11 1 3 14 179.974
12 1 3 5 0.026
12 1 3 13 179.974
12 1 3 14 179.974
1 2 4 6 179.974
1 2 4 15 0.026
1 2 4 16 0.026
9 2 4 6 0.026
9 2 4 15 179.974
9 2 4 16 179.974
10 2 4 6 0.026
10 2 4 15 179.974
10 2 4 16 179.974
1 3 5 7 179.974
13 3 5 7 0.026
14 3 5 7 0.026
2 4 6 8 0.026
15 4 6 8 179.974
16 4 6 8 179.974
3 5 7 17 179.974
4 6 8 18 0.026
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