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2,4-Dimethylimidazole |
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ID: API-42867 CAS:930-62-1 Supplier:APIchem SMILES:[nH]1c(cnc1C)C ChemMol.com FORMULA: C5H8N2
MASS: 96.1304
EXACT MASS: 96.0687483
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.6180 0.0000
C 3 1.0000 1.6180 0.0000
C 4 1.0000 0.9999 1.6180 0.0000
C 5 1.6180 1.0000 0.9999 1.6180 0.0000
C 6 1.7820 2.5876 1.0001 2.5876 1.7821 0.0000
C 7 1.7820 1.7821 2.5876 1.0001 2.5876 3.5202
H 8 0.6200 2.2159 1.4537 1.4537 2.2159 1.9763
H 9 2.2160 1.4538 1.4537 2.2160 0.6201 1.9763
H 10 2.1362 2.5417 1.1766 2.7749 1.5990 0.6200
H 11 2.3514 3.1982 1.6201 3.1982 2.3514 0.6200
H 12 1.5990 2.7749 1.1766 2.5417 2.1361 0.6200
H 13 1.5990 2.1361 2.5417 1.1766 2.7749 3.3804
H 14 2.3513 2.3513 3.1981 1.6200 3.1981 4.1143
H 15 2.1361 1.5989 2.7748 1.1766 2.5416 3.7583
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 1.9763 0.0000
H 9 3.1610 2.7973 0.0000
H 10 3.7584 2.4545 1.5986 0.0000
H 11 4.1144 2.4539 2.4538 0.8768 0.0000
H 12 3.3804 1.5987 2.4544 1.2400 0.8769 0.0000
H 13 0.6200 1.5987 3.3835 3.7125 3.9385 3.1370
H 14 0.6199 2.4538 3.7611 4.3718 4.6995 3.9384
H 15 0.6200 2.4544 3.0502 3.9033 4.3718 3.7124
H 13 H 14 H 15
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2400 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.3460385649
N 2 -0.2408385821
C 3 0.0323860912
C 4 0.1041076776
C 5 0.0484363114
C 6 -0.0229513440
C 7 -0.0064742708
H 8 0.1667257149
H 9 0.0847563700
H 10 0.0292278746
H 11 0.0292278746
H 12 0.0292278746
H 13 0.0307356577
H 14 0.0307356577
H 15 0.0307356577
BOND ANGLES
4 1 3 Car Nar Car 107.997
1 3 5 Nar Car Car 108.001
1 3 6 Nar Car C3 125.995
8 1 3 HC Nar Car 126.001
1 3 5 Nar Car Car 108.001
1 3 6 Nar Car C3 125.995
3 1 4 Car Nar Car 107.997
1 4 7 Nar Car C3 125.995
8 1 4 HC Nar Car 126.001
1 4 7 Nar Car C3 125.995
3 1 8 Car Nar HC 126.001
4 1 8 Car Nar HC 126.001
5 2 4 Car Nar Car 108.000
2 4 7 Nar Car C3 126.004
4 2 5 Car Nar Car 108.000
2 5 9 Nar Car HC 126.005
6 3 5 C3 Car Car 126.004
3 5 9 Car Car HC 125.995
5 3 6 Car Car C3 126.004
3 6 10 Car C3 HC 89.996
3 6 11 Car C3 HC 179.974
3 6 12 Car C3 HC 90.001
11 6 10 HC C3 HC 89.991
12 6 10 HC C3 HC 179.974
10 6 11 HC C3 HC 89.991
12 6 11 HC C3 HC 90.012
10 6 12 HC C3 HC 179.974
11 6 12 HC C3 HC 90.012
14 7 13 HC C3 HC 90.009
15 7 13 HC C3 HC 179.974
13 7 14 HC C3 HC 90.009
15 7 14 HC C3 HC 90.003
13 7 15 HC C3 HC 179.974
14 7 15 HC C3 HC 90.003
TORSION ANGLES
4 1 3 5 0.026
4 1 3 6 179.974
8 1 3 5 179.974
8 1 3 6 0.026
3 1 4 2 0.026
3 1 4 7 179.974
8 1 4 2 179.974
8 1 4 7 0.026
5 2 4 1 0.026
5 2 4 7 179.974
4 2 5 3 0.026
4 2 5 9 179.974
1 3 5 2 0.026
1 3 5 9 179.974
6 3 5 2 179.974
6 3 5 9 0.026
1 3 6 10 179.974
1 3 6 11 179.974
1 3 6 12 0.026
5 3 6 10 0.026
5 3 6 11 0.026
5 3 6 12 179.974
1 4 7 13 0.026
1 4 7 14 179.974
1 4 7 15 179.974
2 4 7 13 179.974
2 4 7 14 0.026
2 4 7 15 0.026
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