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3,3-Dimethyl-1-butyne |
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ID: API-42790 CAS:917-92-0 Supplier:APIchem SMILES:C(C)(C)(C)C#C ChemMol.com FORMULA: C6H10
MASS: 82.1436
EXACT MASS: 82.0782503
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 1.4142 0.0000
C 4 1.0000 1.4142 2.0000 0.0000
C 5 1.0000 2.0000 1.4142 1.4142 0.0000
C 6 2.0000 3.0000 2.2361 2.2361 1.0001 0.0000
H 7 1.1766 0.6200 1.0698 1.9037 2.0939 3.0634
H 8 1.6199 0.6200 1.9037 1.9037 2.6199 3.6200
H 9 1.1766 0.6200 1.9037 1.0697 2.0938 3.0634
H 10 1.1766 1.9038 0.6201 2.0938 1.0697 1.7042
H 11 1.6200 1.9038 0.6201 2.6200 1.9038 2.5738
H 12 1.1766 1.0697 0.6200 2.0938 1.9037 2.8044
H 13 1.1766 1.0698 2.0939 0.6200 1.9037 2.8043
H 14 1.6199 1.9037 2.6199 0.6200 1.9037 2.5738
H 15 1.1766 1.9038 2.0939 0.6201 1.0698 1.7042
H 16 2.6200 3.6200 2.8044 2.8043 1.6200 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.8768 0.0000
H 9 1.2399 0.8768 0.0000
H 10 1.6640 2.4531 2.2910 0.0000
H 11 1.4143 2.2910 2.4531 0.8769 0.0000
H 12 0.5374 1.4142 1.6639 1.2400 0.8769 0.0000
H 13 1.6639 1.4142 0.5374 2.3532 2.6924 2.0000
H 14 2.4530 2.2910 1.4142 2.6923 3.2400 2.6923
H 15 2.2910 2.4531 1.6640 2.0000 2.6924 2.3532
H 16 3.6727 4.2400 3.6727 2.2360 3.0804 3.3908
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2400 0.8768 0.0000
H 16 3.3908 3.0803 2.2360 0.0000
ATOMIC CHARGES
C 1 0.0233007709
C 2 -0.0491253702
C 3 -0.0491253702
C 4 -0.0491253702
C 5 -0.0996584465
C 6 -0.1186432709
H 7 0.0243961308
H 8 0.0243961308
H 9 0.0243961308
H 10 0.0243961308
H 11 0.0243961308
H 12 0.0243961308
H 13 0.0243961308
H 14 0.0243961308
H 15 0.0243961308
H 16 0.1228118799
BOND ANGLES
3 1 2 C3 C3 C3 90.000
1 2 7 C3 C3 HC 90.001
1 2 8 C3 C3 HC 179.974
1 2 9 C3 C3 HC 89.999
4 1 2 C3 C3 C3 90.000
1 2 7 C3 C3 HC 90.001
1 2 8 C3 C3 HC 179.974
1 2 9 C3 C3 HC 89.999
5 1 2 C1 C3 C3 179.974
1 2 7 C3 C3 HC 90.001
1 2 8 C3 C3 HC 179.974
1 2 9 C3 C3 HC 89.999
2 1 3 C3 C3 C3 90.000
1 3 10 C3 C3 HC 89.996
1 3 11 C3 C3 HC 179.974
1 3 12 C3 C3 HC 89.999
4 1 3 C3 C3 C3 179.974
1 3 10 C3 C3 HC 89.996
1 3 11 C3 C3 HC 179.974
1 3 12 C3 C3 HC 89.999
5 1 3 C1 C3 C3 90.000
1 3 10 C3 C3 HC 89.996
1 3 11 C3 C3 HC 179.974
1 3 12 C3 C3 HC 89.999
2 1 4 C3 C3 C3 90.000
1 4 13 C3 C3 HC 90.001
1 4 14 C3 C3 HC 179.974
1 4 15 C3 C3 HC 90.004
3 1 4 C3 C3 C3 179.974
1 4 13 C3 C3 HC 90.001
1 4 14 C3 C3 HC 179.974
1 4 15 C3 C3 HC 90.004
5 1 4 C1 C3 C3 90.000
1 4 13 C3 C3 HC 90.001
1 4 14 C3 C3 HC 179.974
1 4 15 C3 C3 HC 90.004
2 1 5 C3 C3 C1 179.974
1 5 6 C3 C1 C1 179.974
3 1 5 C3 C3 C1 90.000
1 5 6 C3 C1 C1 179.974
4 1 5 C3 C3 C1 90.000
1 5 6 C3 C1 C1 179.974
8 2 7 HC C3 HC 90.000
9 2 7 HC C3 HC 179.974
7 2 8 HC C3 HC 90.000
9 2 8 HC C3 HC 90.000
7 2 9 HC C3 HC 179.974
8 2 9 HC C3 HC 90.000
11 3 10 HC C3 HC 90.000
12 3 10 HC C3 HC 179.974
10 3 11 HC C3 HC 90.000
12 3 11 HC C3 HC 90.005
10 3 12 HC C3 HC 179.974
11 3 12 HC C3 HC 90.005
14 4 13 HC C3 HC 90.000
15 4 13 HC C3 HC 179.974
13 4 14 HC C3 HC 90.000
15 4 14 HC C3 HC 89.995
13 4 15 HC C3 HC 179.974
14 4 15 HC C3 HC 89.995
TORSION ANGLES
3 1 2 7 0.026
3 1 2 8 179.974
3 1 2 9 179.974
4 1 2 7 179.974
4 1 2 8 0.026
4 1 2 9 0.026
5 1 2 7 180.000
5 1 2 8 180.000
5 1 2 9 180.000
2 1 3 10 179.974
2 1 3 11 179.974
2 1 3 12 0.026
4 1 3 10 179.974
4 1 3 11 179.974
4 1 3 12 0.026
5 1 3 10 0.026
5 1 3 11 0.026
5 1 3 12 179.974
2 1 4 13 0.026
2 1 4 14 179.974
2 1 4 15 179.974
3 1 4 13 0.026
3 1 4 14 179.974
3 1 4 15 179.974
5 1 4 13 179.974
5 1 4 14 0.026
5 1 4 15 0.026
2 1 5 6 180.000
3 1 5 6 179.974
4 1 5 6 0.026
1 5 6 16 179.974
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