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1,4-Diethynylbenzene |
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ID: API-42912 CAS:935-14-8 Supplier:APIchem SMILES:c1(ccc(cc1)C#C)C#C ChemMol.com FORMULA: C10H6
MASS: 126.1546
EXACT MASS: 126.0469502
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 2.0000 0.0000
C 3 1.0000 1.7320 0.0000
C 4 1.7320 1.0000 1.0000 0.0000
C 5 1.0000 1.7320 1.7320 2.0000 0.0000
C 6 1.7320 1.0000 2.0000 1.7320 1.0000 0.0000
C 7 1.0000 3.0000 1.7320 2.6457 1.7320 2.6457
C 8 3.0000 1.0000 2.6457 1.7320 2.6457 1.7320
C 9 2.0000 4.0000 2.6457 3.6055 2.6457 3.6055
C 10 4.0000 2.0000 3.6055 2.6457 3.6055 2.6457
H 11 1.4158 2.2901 0.6201 1.4158 2.2901 2.6200
H 12 2.2901 1.4158 1.4158 0.6201 2.6200 2.2901
H 13 1.4157 2.2900 2.2900 2.6199 0.6200 1.4158
H 14 2.2900 1.4157 2.6199 2.2900 1.4158 0.6200
H 15 4.6200 2.6200 4.2100 3.2380 4.2100 3.2380
H 16 2.6200 4.6200 3.2380 4.2100 3.2380 4.2100
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 4.0000 0.0000
C 9 1.0000 5.0000 0.0000
C 10 5.0000 1.0000 6.0000 0.0000
H 11 1.8397 3.1408 2.6009 4.0601 0.0000
H 12 3.1408 1.8397 4.0601 2.6009 1.6200 0.0000
H 13 1.8396 3.1407 2.6008 4.0601 2.8059 3.2400
H 14 3.1407 1.8396 4.0601 2.6008 3.2400 2.8059
H 15 5.6200 1.6200 6.6200 0.6200 4.6469 3.1408
H 16 1.6200 5.6200 0.6200 6.6200 3.1408 4.6469
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 1.6200 0.0000
H 15 4.6468 3.1407 0.0000
H 16 3.1407 4.6468 7.2400 0.0000
ATOMIC CHARGES
C 1 0.0247534660
C 2 0.0247534660
C 3 -0.0451813469
C 4 -0.0451813469
C 5 -0.0451813469
C 6 -0.0451813469
C 7 -0.0696586143
C 8 -0.0696586143
C 9 -0.1139064432
C 10 -0.1139064432
H 11 0.0630084503
H 12 0.0630084503
H 13 0.0630084503
H 14 0.0630084503
H 15 0.1231573847
H 16 0.1231573847
BOND ANGLES
5 1 3 Car Car Car 119.999
1 3 4 Car Car Car 120.001
1 3 11 Car Car HC 120.002
7 1 3 C1 Car Car 120.001
1 3 4 Car Car Car 120.001
1 3 11 Car Car HC 120.002
3 1 5 Car Car Car 119.999
1 5 6 Car Car Car 120.001
1 5 13 Car Car HC 119.998
7 1 5 C1 Car Car 120.001
1 5 6 Car Car Car 120.001
1 5 13 Car Car HC 119.998
3 1 7 Car Car C1 120.001
1 7 9 Car C1 C1 179.974
5 1 7 Car Car C1 120.001
1 7 9 Car C1 C1 179.974
6 2 4 Car Car Car 119.999
2 4 12 Car Car HC 120.002
8 2 4 C1 Car Car 120.001
2 4 12 Car Car HC 120.002
4 2 6 Car Car Car 119.999
2 6 14 Car Car HC 119.998
8 2 6 C1 Car Car 120.001
2 6 14 Car Car HC 119.998
4 2 8 Car Car C1 120.001
2 8 10 Car C1 C1 179.974
6 2 8 Car Car C1 120.001
2 8 10 Car C1 C1 179.974
11 3 4 HC Car Car 119.997
3 4 12 Car Car HC 119.997
4 3 11 Car Car HC 119.997
13 5 6 HC Car Car 120.002
5 6 14 Car Car HC 120.002
6 5 13 Car Car HC 120.002
TORSION ANGLES
5 1 3 4 0.026
5 1 3 11 179.974
7 1 3 4 179.974
7 1 3 11 0.026
3 1 5 6 0.026
3 1 5 13 179.974
7 1 5 6 179.974
7 1 5 13 0.026
3 1 7 9 180.000
5 1 7 9 180.000
6 2 4 3 0.026
6 2 4 12 179.974
8 2 4 3 179.974
8 2 4 12 0.026
4 2 6 5 0.026
4 2 6 14 179.974
8 2 6 5 179.974
8 2 6 14 0.026
4 2 8 10 180.000
6 2 8 10 180.000
1 3 4 2 0.026
1 3 4 12 179.974
11 3 4 2 179.974
11 3 4 12 0.026
1 5 6 2 0.026
1 5 6 14 179.974
13 5 6 2 179.974
13 5 6 14 0.026
1 7 9 16 180.000
2 8 10 15 180.000
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