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3,5-Dimethylanisole |
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ID: API-42713 CAS:874-63-5 Supplier:APIchem SMILES:O(c1cc(cc(c1)C)C)C ChemMol.com FORMULA: C9H12O
MASS: 136.1910
EXACT MASS: 136.0888150
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 2.6458 0.0000
C 3 2.6457 1.7321 0.0000
C 4 3.0000 1.0001 1.0000 0.0000
C 5 1.0000 1.7321 1.7320 2.0000 0.0000
C 6 1.7321 1.0000 2.0000 1.7321 1.0001 0.0000
C 7 1.7320 2.0000 1.0000 1.7320 1.0000 1.7321
C 8 3.4641 1.0000 2.6458 1.7321 2.6458 1.7320
C 9 3.4641 2.6458 1.0000 1.7320 2.6457 3.0000
C 10 1.0001 3.0000 3.4641 3.6056 1.7321 2.0000
H 11 3.6200 1.4158 1.4158 0.6200 2.6200 2.2901
H 12 1.8397 1.4158 2.6200 2.2901 1.4158 0.6200
H 13 1.8396 2.6200 1.4158 2.2900 1.4157 2.2901
H 14 3.8121 1.1766 2.5121 1.5201 2.9083 2.1114
H 15 4.0130 1.6199 3.2380 2.2901 3.2380 2.2900
H 16 3.1995 1.1766 2.9083 2.1115 2.5121 1.5200
H 17 3.1995 2.9083 1.1766 2.1114 2.5121 3.0634
H 18 4.0130 3.2380 1.6199 2.2900 3.2379 3.6200
H 19 3.8121 2.5121 1.1766 1.5200 2.9083 3.0634
H 20 1.1767 2.4825 3.1995 3.1880 1.5201 1.4956
H 21 1.6200 3.3533 4.0130 4.0601 2.2901 2.3716
H 22 1.1766 3.5505 3.8121 4.0750 2.1114 2.5558
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 1.7320 3.4641 0.0000
C 10 2.6458 3.6055 4.3589 0.0000
H 11 2.2901 1.8397 1.8396 4.2101 0.0000
H 12 2.2901 1.8397 3.6200 1.7732 2.8059 0.0000
H 13 0.6200 3.6200 1.8397 2.8292 2.8059 2.8059
H 14 3.0634 0.6200 3.1995 4.0750 1.4245 2.3470
H 15 3.6200 0.6200 4.0130 4.0601 2.2901 2.2901
H 16 3.0634 0.6200 3.8121 3.1879 2.3470 1.4245
H 17 1.5200 3.8121 0.6200 4.1517 2.3470 3.6727
H 18 2.2900 4.0130 0.6200 4.9340 2.2900 4.2400
H 19 2.1114 3.1995 0.6200 4.6403 1.4244 3.6727
H 20 2.5121 3.0148 4.1517 0.6200 3.7712 1.1752
H 21 3.2380 3.8242 4.9340 0.6200 4.6469 2.0000
H 22 2.9083 4.2047 4.6403 0.6200 4.6900 2.3825
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.6727 0.0000
H 15 4.2400 0.8768 0.0000
H 16 3.6727 1.2399 0.8768 0.0000
H 17 1.4245 3.6267 4.3934 4.0841 0.0000
H 18 2.2901 3.6980 4.5379 4.3934 0.8768 0.0000
H 19 2.3470 2.8441 3.6980 3.6267 1.2399 0.8768
H 20 2.8250 3.5086 3.4507 2.5761 4.0302 4.7520
H 21 3.4457 4.3469 4.2100 3.3349 4.7520 5.5188
H 22 2.9659 4.6551 4.6722 3.8024 4.3589 5.1842
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 4.3589 0.0000
H 21 5.1842 0.8768 0.0000
H 22 4.9832 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4950937782
C 2 -0.0467480592
C 3 -0.0467480592
C 4 -0.0556927882
C 5 0.1205941671
C 6 -0.0170242334
C 7 -0.0170242334
C 8 -0.0395862852
C 9 -0.0395862852
C 10 0.0787864888
H 11 0.0622848738
H 12 0.0656649553
H 13 0.0656649553
H 14 0.0277548043
H 15 0.0277548043
H 16 0.0277548043
H 17 0.0277548043
H 18 0.0277548043
H 19 0.0277548043
H 20 0.0659931519
H 21 0.0659931519
H 22 0.0659931519
BOND ANGLES
10 1 5 C3 O3 Car 119.998
1 5 6 O3 Car Car 119.998
1 5 7 O3 Car Car 120.001
5 1 10 Car O3 C3 119.998
1 10 20 O3 C3 HC 90.004
1 10 21 O3 C3 HC 179.974
1 10 22 O3 C3 HC 89.996
6 2 4 Car Car Car 119.998
2 4 11 Car Car HC 119.998
8 2 4 C3 Car Car 120.001
2 4 11 Car Car HC 119.998
4 2 6 Car Car Car 119.998
2 6 12 Car Car HC 120.002
8 2 6 C3 Car Car 120.001
2 6 12 Car Car HC 120.002
4 2 8 Car Car C3 120.001
2 8 14 Car C3 HC 89.999
2 8 15 Car C3 HC 179.974
2 8 16 Car C3 HC 90.001
6 2 8 Car Car C3 120.001
2 8 14 Car C3 HC 89.999
2 8 15 Car C3 HC 179.974
2 8 16 Car C3 HC 90.001
7 3 4 Car Car Car 120.001
3 4 11 Car Car HC 120.001
9 3 4 C3 Car Car 119.999
3 4 11 Car Car HC 120.001
4 3 7 Car Car Car 120.001
3 7 13 Car Car HC 120.002
9 3 7 C3 Car Car 120.001
3 7 13 Car Car HC 120.002
4 3 9 Car Car C3 119.999
3 9 17 Car C3 HC 90.001
3 9 18 Car C3 HC 179.974
3 9 19 Car C3 HC 89.999
7 3 9 Car Car C3 120.001
3 9 17 Car C3 HC 90.001
3 9 18 Car C3 HC 179.974
3 9 19 Car C3 HC 89.999
7 5 6 Car Car Car 120.001
5 6 12 Car Car HC 120.000
6 5 7 Car Car Car 120.001
5 7 13 Car Car HC 119.998
15 8 14 HC C3 HC 90.000
16 8 14 HC C3 HC 179.974
14 8 15 HC C3 HC 90.000
16 8 15 HC C3 HC 90.000
14 8 16 HC C3 HC 179.974
15 8 16 HC C3 HC 90.000
18 9 17 HC C3 HC 90.000
19 9 17 HC C3 HC 179.974
17 9 18 HC C3 HC 90.000
19 9 18 HC C3 HC 90.000
17 9 19 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
21 10 20 HC C3 HC 90.000
22 10 20 HC C3 HC 179.974
20 10 21 HC C3 HC 90.000
22 10 21 HC C3 HC 90.000
20 10 22 HC C3 HC 179.974
21 10 22 HC C3 HC 90.000
TORSION ANGLES
10 1 5 6 0.026
10 1 5 7 179.974
5 1 10 20 0.026
5 1 10 21 179.974
5 1 10 22 179.974
6 2 4 3 0.026
6 2 4 11 179.974
8 2 4 3 179.974
8 2 4 11 0.026
4 2 6 5 0.026
4 2 6 12 179.974
8 2 6 5 179.974
8 2 6 12 0.026
4 2 8 14 0.026
4 2 8 15 0.026
4 2 8 16 179.974
6 2 8 14 179.974
6 2 8 15 179.974
6 2 8 16 0.026
7 3 4 2 0.026
7 3 4 11 179.974
9 3 4 2 179.974
9 3 4 11 0.026
4 3 7 5 0.026
4 3 7 13 179.974
9 3 7 5 179.974
9 3 7 13 0.026
4 3 9 17 179.974
4 3 9 18 0.026
4 3 9 19 0.026
7 3 9 17 0.026
7 3 9 18 179.974
7 3 9 19 179.974
1 5 6 2 179.974
1 5 6 12 0.026
7 5 6 2 0.026
7 5 6 12 179.974
1 5 7 3 179.974
1 5 7 13 0.026
6 5 7 3 0.026
6 5 7 13 179.974
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