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3-Phenyl-1H-pyrazole |
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ID: API-45787 CAS:2458-26-6 Supplier:APIchem SMILES:[nH]1nccc1c1ccccc1 ChemMol.com FORMULA: C9H8N2
MASS: 144.1732
EXACT MASS: 144.0687483
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.0000 0.0000
C 3 1.7821 2.5876 0.0000
C 4 1.0001 1.6180 1.0000 0.0000
C 5 2.6767 3.3317 1.0000 1.7320 0.0000
C 6 2.0886 3.0608 1.0001 1.7321 1.7321 0.0000
C 7 1.6181 1.6180 1.7820 1.0000 2.0886 2.6767
C 8 3.5129 4.2636 1.7320 2.6457 1.0000 2.0000
C 9 3.0883 4.0554 1.7321 2.6458 2.0000 1.0000
C 10 3.6779 4.5663 2.0000 3.0000 1.7320 1.7321
C 11 1.6181 1.0000 2.5876 1.6180 3.0608 3.3317
H 12 2.8379 3.3268 1.4157 1.8396 0.6200 2.2901
H 13 1.8744 2.8743 1.4158 1.8397 2.2901 0.6200
H 14 2.2160 2.2159 1.9762 1.4536 1.9696 2.9537
H 15 0.6200 1.4537 1.9763 1.4537 2.9537 1.9696
H 16 4.0544 4.7469 2.2900 3.1407 1.4158 2.6200
H 17 3.4493 4.4416 2.2901 3.1408 2.6200 1.4158
H 18 4.2849 5.1830 2.6200 3.6200 2.2901 2.2901
H 19 2.2160 1.4537 3.1609 2.2159 3.5404 3.9407
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 3.0883 0.0000
C 9 3.5129 1.7321 0.0000
C 10 3.6779 1.0000 1.0001 0.0000
C 11 0.9999 4.0553 4.2636 4.5663 0.0000
H 12 1.8744 1.4158 2.6200 2.2900 2.8743 0.0000
H 13 2.8379 2.6200 1.4158 2.2901 3.3268 2.8059
H 14 0.6200 2.9448 3.6765 3.6729 1.4536 1.5862
H 15 2.2160 3.6765 2.9448 3.6729 2.2160 3.2195
H 16 3.4493 0.6200 2.2901 1.4157 4.4415 1.6200
H 17 4.0544 2.2901 0.6200 1.4158 4.7469 3.2400
H 18 4.2849 1.4158 1.4158 0.6200 5.1830 2.8059
H 19 1.4537 4.5404 4.8590 5.1140 0.6200 3.2750
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.2195 0.0000
H 15 1.5862 2.7973 0.0000
H 16 3.2400 3.2062 4.2578 0.0000
H 17 1.6200 4.2578 3.2062 2.8059 0.0000
H 18 2.8059 4.2528 4.2528 1.6199 1.6200 0.0000
H 19 3.9467 1.7288 2.7973 4.8802 5.3542 5.7260
H 19
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H 19 0.0000
ATOMIC CHARGES
N 1 -0.2769801410
N 2 -0.1817742332
C 3 -0.0002118667
C 4 0.0657079092
C 5 -0.0525859294
C 6 -0.0525859294
C 7 -0.0165661247
C 8 -0.0611376243
C 9 -0.0611376243
C 10 -0.0617214274
C 11 0.0497472722
H 12 0.0624085928
H 13 0.0624085928
H 14 0.0654391272
H 15 0.1889004096
H 16 0.0617766546
H 17 0.0617766546
H 18 0.0617585901
H 19 0.0847770975
BOND ANGLES
4 1 2 Car Nar Nar 107.992
1 2 11 Nar Nar Car 108.006
15 1 2 HC Nar Nar 126.008
1 2 11 Nar Nar Car 108.006
2 1 4 Nar Nar Car 107.992
1 4 7 Nar Car Car 108.001
15 1 4 HC Nar Car 126.000
1 4 7 Nar Car Car 108.001
2 1 15 Nar Nar HC 126.008
4 1 15 Car Nar HC 126.000
5 3 4 Car Car Car 120.001
3 4 7 Car Car Car 126.001
6 3 4 Car Car Car 119.998
3 4 7 Car Car Car 126.001
4 3 5 Car Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 12 Car Car HC 119.998
6 3 5 Car Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 12 Car Car HC 119.998
4 3 6 Car Car Car 119.998
3 6 9 Car Car Car 119.998
3 6 13 Car Car HC 120.000
5 3 6 Car Car Car 120.001
3 6 9 Car Car Car 119.998
3 6 13 Car Car HC 120.000
12 5 8 HC Car Car 120.002
5 8 10 Car Car Car 120.001
5 8 16 Car Car HC 120.002
8 5 12 Car Car HC 120.002
13 6 9 HC Car Car 120.002
6 9 10 Car Car Car 119.998
6 9 17 Car Car HC 120.002
9 6 13 Car Car HC 120.002
14 7 11 HC Car Car 126.002
7 11 19 Car Car HC 126.002
11 7 14 Car Car HC 126.002
16 8 10 HC Car Car 119.998
8 10 18 Car Car HC 120.001
10 8 16 Car Car HC 119.998
17 9 10 HC Car Car 120.000
9 10 18 Car Car HC 119.998
10 9 17 Car Car HC 120.000
TORSION ANGLES
4 1 2 11 0.026
15 1 2 11 179.974
2 1 4 3 179.974
2 1 4 7 0.026
15 1 4 3 0.026
15 1 4 7 179.974
1 2 11 7 0.026
1 2 11 19 179.974
5 3 4 1 179.974
5 3 4 7 0.026
6 3 4 1 0.026
6 3 4 7 179.974
4 3 5 8 179.974
4 3 5 12 0.026
6 3 5 8 0.026
6 3 5 12 179.974
4 3 6 9 179.974
4 3 6 13 0.026
5 3 6 9 0.026
5 3 6 13 179.974
1 4 7 11 0.026
1 4 7 14 179.974
3 4 7 11 179.974
3 4 7 14 0.026
3 5 8 10 0.026
3 5 8 16 179.974
12 5 8 10 179.974
12 5 8 16 0.026
3 6 9 10 0.026
3 6 9 17 179.974
13 6 9 10 179.974
13 6 9 17 0.026
4 7 11 2 0.026
4 7 11 19 179.974
14 7 11 2 179.974
14 7 11 19 0.026
5 8 10 9 0.026
5 8 10 18 179.974
16 8 10 9 179.974
16 8 10 18 0.026
6 9 10 8 0.026
6 9 10 18 179.974
17 9 10 8 179.974
17 9 10 18 0.026
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