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2,6-Diethylpyridine |
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ID: API-42913 CAS:935-28-4 Supplier:APIchem SMILES:n1c(CC)cccc1CC ChemMol.com FORMULA: C9H13N
MASS: 135.2062
EXACT MASS: 135.1047994
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.0000 0.0000
C 3 1.0001 1.7321 0.0000
C 4 1.7320 1.0000 2.6458 0.0000
C 5 1.7321 2.6458 1.0000 3.4641 0.0000
C 6 1.7320 1.0000 2.0000 1.7320 3.0000 0.0000
C 7 1.7321 2.0000 1.0000 3.0000 1.7320 1.7321
C 8 2.0000 1.7320 1.7321 2.6457 2.6458 1.0000
C 9 2.6458 1.7321 3.4642 1.0001 4.3590 2.0000
C 10 2.6458 3.4641 1.7320 4.3589 1.0000 3.6055
H 11 1.4156 1.0813 2.4060 0.6200 3.1022 2.0296
H 12 2.1829 1.5968 3.1513 0.6201 3.8918 2.3452
H 13 2.1829 3.1512 1.5967 3.8917 0.6200 3.5889
H 14 1.4156 2.4059 1.0812 3.1021 0.6201 2.9561
H 15 2.2900 1.4158 2.6200 1.8397 3.6200 0.6200
H 16 2.2901 2.6200 1.4158 3.6200 1.8397 2.2901
H 17 2.6200 2.2901 2.2901 3.1407 3.1408 1.4158
H 18 2.9083 2.1115 3.8122 1.1767 4.6403 2.5558
H 19 3.2380 2.2901 4.0131 1.6200 4.9340 2.3716
H 20 2.5121 1.5201 3.1996 1.1766 4.1518 1.4956
H 21 2.5121 3.1995 1.5200 4.1517 1.1766 3.1879
H 22 3.2380 4.0130 2.2900 4.9339 1.6199 4.0601
H 23 2.9083 3.8121 2.1114 4.6402 1.1766 4.0750
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 3.6056 3.0000 0.0000
C 10 2.0000 3.0000 5.1962 0.0000
H 11 2.9562 2.8114 1.5968 4.0507 0.0000
H 12 3.5890 3.2657 1.0813 4.8282 0.7971 0.0000
H 13 2.3451 3.2657 4.8282 1.0813 3.4641 4.2612
H 14 2.0296 2.8114 4.0507 1.5968 2.6670 3.4641
H 15 2.2901 1.4157 1.7733 4.2100 2.2861 2.3981
H 16 0.6200 1.4158 4.2101 1.7732 3.5651 4.2080
H 17 1.4158 0.6200 3.3533 3.3533 3.3701 3.7575
H 18 4.0751 3.5505 0.6200 5.5323 1.6344 0.8924
H 19 4.0602 3.3533 0.6200 5.7415 2.2128 1.6310
H 20 3.1880 2.4825 0.6200 4.9156 1.7880 1.5201
H 21 1.4955 2.4825 4.9156 0.6200 3.9245 4.6702
H 22 2.3715 3.3533 5.7415 0.6200 4.6496 5.4201
H 23 2.5557 3.5505 5.5323 0.6200 4.2642 5.0577
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 4.2080 3.5650 0.0000
H 16 2.3980 2.2861 2.8059 0.0000
H 17 3.7575 3.3701 1.6199 1.6200 0.0000
H 18 5.0577 4.2642 2.3826 4.6901 3.9391 0.0000
H 19 5.4201 4.6496 2.0000 4.6469 3.6200 0.8768
H 20 4.6702 3.9245 1.1753 3.7712 2.7824 1.2399
H 21 1.5201 1.7880 3.7711 1.1752 2.7824 5.3060
H 22 1.6310 2.2128 4.6468 2.0000 3.6200 6.1022
H 23 0.8924 1.6344 4.6900 2.3825 3.9391 5.8162
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 5.4278 4.5762 0.0000
H 22 6.2700 5.4278 0.8768 0.0000
H 23 6.1022 5.3060 1.2399 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.2565290605
C 2 0.0413336862
C 3 0.0413336862
C 4 -0.0132376070
C 5 -0.0132376070
C 6 -0.0403815434
C 7 -0.0403815434
C 8 -0.0583723012
C 9 -0.0598431023
C 10 -0.0598431023
H 11 0.0325505649
H 12 0.0325505649
H 13 0.0325505649
H 14 0.0325505649
H 15 0.0635429866
H 16 0.0635429866
H 17 0.0618669916
H 18 0.0233338784
H 19 0.0233338784
H 20 0.0233338784
H 21 0.0233338784
H 22 0.0233338784
H 23 0.0233338784
BOND ANGLES
3 1 2 Car Nar Car 120.001
1 2 4 Nar Car C3 119.999
1 2 6 Nar Car Car 120.001
2 1 3 Car Nar Car 120.001
1 3 5 Nar Car C3 120.001
1 3 7 Nar Car Car 119.998
6 2 4 Car Car C3 120.001
2 4 9 Car C3 C3 120.001
2 4 11 Car C3 HC 80.006
2 4 12 Car C3 HC 160.003
4 2 6 C3 Car Car 120.001
2 6 8 Car Car Car 120.001
2 6 15 Car Car HC 120.002
7 3 5 Car Car C3 120.001
3 5 10 Car C3 C3 119.999
3 5 13 Car C3 HC 159.996
3 5 14 Car C3 HC 79.999
5 3 7 C3 Car Car 120.001
3 7 8 Car Car Car 119.998
3 7 16 Car Car HC 120.002
11 4 9 HC C3 C3 159.993
4 9 18 C3 C3 HC 90.004
4 9 19 C3 C3 HC 179.974
4 9 20 C3 C3 HC 89.996
12 4 9 HC C3 C3 79.996
4 9 18 C3 C3 HC 90.004
4 9 19 C3 C3 HC 179.974
4 9 20 C3 C3 HC 89.996
9 4 11 C3 C3 HC 159.993
12 4 11 HC C3 HC 79.997
9 4 12 C3 C3 HC 79.996
11 4 12 HC C3 HC 79.997
13 5 10 HC C3 C3 80.006
5 10 21 C3 C3 HC 89.999
5 10 22 C3 C3 HC 179.974
5 10 23 C3 C3 HC 90.001
14 5 10 HC C3 C3 160.003
5 10 21 C3 C3 HC 89.999
5 10 22 C3 C3 HC 179.974
5 10 23 C3 C3 HC 90.001
10 5 13 C3 C3 HC 80.006
14 5 13 HC C3 HC 79.997
10 5 14 C3 C3 HC 160.003
13 5 14 HC C3 HC 79.997
15 6 8 HC Car Car 119.998
6 8 17 Car Car HC 120.001
8 6 15 Car Car HC 119.998
16 7 8 HC Car Car 120.000
7 8 17 Car Car HC 119.998
8 7 16 Car Car HC 120.000
19 9 18 HC C3 HC 90.000
20 9 18 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
18 9 20 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
22 10 21 HC C3 HC 90.000
23 10 21 HC C3 HC 179.974
21 10 22 HC C3 HC 90.000
23 10 22 HC C3 HC 90.000
21 10 23 HC C3 HC 179.974
22 10 23 HC C3 HC 90.000
TORSION ANGLES
3 1 2 4 179.974
3 1 2 6 0.026
2 1 3 5 179.974
2 1 3 7 0.026
1 2 4 9 179.974
1 2 4 11 0.026
1 2 4 12 0.026
6 2 4 9 0.026
6 2 4 11 179.974
6 2 4 12 179.974
1 2 6 8 0.026
1 2 6 15 179.974
4 2 6 8 179.974
4 2 6 15 0.026
1 3 5 10 179.974
1 3 5 13 0.026
1 3 5 14 0.026
7 3 5 10 0.026
7 3 5 13 179.974
7 3 5 14 179.974
1 3 7 8 0.026
1 3 7 16 179.974
5 3 7 8 179.974
5 3 7 16 0.026
2 4 9 18 179.974
2 4 9 19 0.026
2 4 9 20 0.026
11 4 9 18 0.026
11 4 9 19 179.974
11 4 9 20 179.974
12 4 9 18 0.026
12 4 9 19 179.974
12 4 9 20 179.974
3 5 10 21 0.026
3 5 10 22 0.026
3 5 10 23 179.974
13 5 10 21 179.974
13 5 10 22 179.974
13 5 10 23 0.026
14 5 10 21 179.974
14 5 10 22 179.974
14 5 10 23 0.026
2 6 8 7 0.026
2 6 8 17 179.974
15 6 8 7 179.974
15 6 8 17 0.026
3 7 8 6 0.026
3 7 8 17 179.974
16 7 8 6 179.974
16 7 8 17 0.026
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