|
1-Phenylcyclopropanecarbonitrile |
|
|
|
ID: API-42914 CAS:935-44-4 Supplier:APIchem SMILES:N#CC1(CC1)c1ccccc1 ChemMol.com FORMULA: C10H9N
MASS: 143.1852
EXACT MASS: 143.0734993
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 2.0000 0.0000
C 3 2.2360 1.0000 0.0000
C 4 2.9093 1.0000 1.0000 0.0000
C 5 2.6457 1.0000 1.9318 1.4142 0.0000
C 6 1.0000 1.0000 1.4142 1.9318 1.7320 0.0000
C 7 3.6056 1.7321 2.3942 1.5060 1.0001 2.6458
C 8 2.6457 1.7320 2.7320 2.3942 1.0000 2.0000
C 9 4.3589 2.6458 3.3859 2.5036 1.7321 3.4641
C 10 3.6055 2.6457 3.6326 3.1196 1.7320 3.0000
C 11 4.3589 3.0000 3.8982 3.1623 2.0000 3.6055
H 12 2.7199 1.5968 0.6201 1.2648 2.4656 1.9935
H 13 1.7769 1.2648 0.6200 1.5968 2.2647 1.1742
H 14 3.2646 1.2648 1.5968 0.6200 1.1742 2.2647
H 15 3.4071 1.5968 1.2649 0.6201 1.9935 2.4656
H 16 3.8242 1.8397 2.2456 1.2564 1.4158 2.8292
H 17 2.2146 1.8396 2.8015 2.6814 1.4157 1.7732
H 18 4.9340 3.1408 3.7853 2.8388 2.2901 4.0130
H 19 3.8242 3.1407 4.1393 3.6973 2.2900 3.3533
H 20 4.9340 3.6200 4.5138 3.7556 2.6200 4.2100
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7321 1.7320 1.0001 1.0000 0.0000
H 12 2.7667 3.3215 3.7662 4.1906 4.3746 0.0000
H 13 2.8897 2.9047 3.8574 3.8686 4.2647 0.9499
H 14 0.9216 2.1648 1.9048 2.7323 2.6337 1.8799
H 15 1.8559 2.9878 2.8051 3.6539 3.5808 1.2154
H 16 0.6200 2.2901 1.4158 2.6200 2.2901 2.4916
H 17 2.2901 0.6200 2.6200 1.4158 2.2900 3.4175
H 18 1.4158 2.6200 0.6200 2.2901 1.4158 4.0970
H 19 2.6200 1.4158 2.2901 0.6200 1.4157 4.7177
H 20 2.2901 2.2901 1.4158 1.4158 0.6200 4.9810
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 2.1653 0.0000
H 15 1.8799 0.9499 0.0000
H 16 2.8149 0.6503 1.4135 0.0000
H 17 2.8398 2.5766 3.2984 2.8059 0.0000
H 18 4.3013 2.2191 3.0273 1.6200 3.2400 0.0000
H 19 4.3176 3.3377 4.2481 3.2400 1.6200 2.8059
H 20 4.8847 3.2068 4.1460 2.8059 2.8059 1.6200
H 19 H 20
----------------------
H 19 0.0000
H 20 1.6199 0.0000
ATOMIC CHARGES
N 1 -0.1956383367
C 2 0.0822704262
C 3 -0.0286842036
C 4 -0.0286842036
C 5 -0.0275028666
C 6 0.0739342239
C 7 -0.0570690449
C 8 -0.0570690449
C 9 -0.0614543179
C 10 -0.0614543179
C 11 -0.0617405424
H 12 0.0284118558
H 13 0.0284118558
H 14 0.0284118558
H 15 0.0284118558
H 16 0.0620762009
H 17 0.0620762009
H 18 0.0617670217
H 19 0.0617670217
H 20 0.0617583600
BOND ANGLES
4 2 3 C3 C3 C3 59.999
2 3 4 C3 C3 C3 60.001
2 3 12 C3 C3 HC 160.003
2 3 13 C3 C3 HC 100.007
5 2 3 Car C3 C3 149.999
2 3 4 C3 C3 C3 60.001
2 3 12 C3 C3 HC 160.003
2 3 13 C3 C3 HC 100.007
6 2 3 C1 C3 C3 90.000
2 3 4 C3 C3 C3 60.001
2 3 12 C3 C3 HC 160.003
2 3 13 C3 C3 HC 100.007
3 2 4 C3 C3 C3 59.999
2 4 14 C3 C3 HC 100.003
2 4 15 C3 C3 HC 160.007
5 2 4 Car C3 C3 90.000
2 4 14 C3 C3 HC 100.003
2 4 15 C3 C3 HC 160.007
6 2 4 C1 C3 C3 149.999
2 4 14 C3 C3 HC 100.003
2 4 15 C3 C3 HC 160.007
3 2 5 C3 C3 Car 149.999
2 5 7 C3 Car Car 119.998
2 5 8 C3 Car Car 120.001
4 2 5 C3 C3 Car 90.000
2 5 7 C3 Car Car 119.998
2 5 8 C3 Car Car 120.001
6 2 5 C1 C3 Car 120.001
2 5 7 C3 Car Car 119.998
2 5 8 C3 Car Car 120.001
3 2 6 C3 C3 C1 90.000
4 2 6 C3 C3 C1 149.999
5 2 6 Car C3 C1 120.001
12 3 4 HC C3 C3 100.001
3 4 14 C3 C3 HC 160.002
3 4 15 C3 C3 HC 100.008
13 3 4 HC C3 C3 160.009
3 4 14 C3 C3 HC 160.002
3 4 15 C3 C3 HC 100.008
4 3 12 C3 C3 HC 100.001
13 3 12 HC C3 HC 99.990
4 3 13 C3 C3 HC 160.009
12 3 13 HC C3 HC 99.990
15 4 14 HC C3 HC 99.989
14 4 15 HC C3 HC 99.989
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 119.998
5 7 16 Car Car HC 120.000
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 120.001
5 8 17 Car Car HC 119.998
16 7 9 HC Car Car 120.002
7 9 11 Car Car Car 119.998
7 9 18 Car Car HC 120.002
9 7 16 Car Car HC 120.002
17 8 10 HC Car Car 120.002
8 10 11 Car Car Car 120.001
8 10 19 Car Car HC 120.002
10 8 17 Car Car HC 120.002
18 9 11 HC Car Car 120.000
9 11 20 Car Car HC 119.998
11 9 18 Car Car HC 120.000
19 10 11 HC Car Car 119.998
10 11 20 Car Car HC 120.001
11 10 19 Car Car HC 119.998
TORSION ANGLES
4 2 3 4 0.026
4 2 3 12 0.026
4 2 3 13 179.974
5 2 3 4 0.026
5 2 3 12 0.026
5 2 3 13 179.974
6 2 3 4 179.974
6 2 3 12 179.974
6 2 3 13 0.026
3 2 4 3 0.026
3 2 4 14 179.974
3 2 4 15 0.026
5 2 4 3 179.974
5 2 4 14 0.026
5 2 4 15 179.974
6 2 4 3 0.026
6 2 4 14 179.974
6 2 4 15 0.026
3 2 5 7 0.026
3 2 5 8 179.974
4 2 5 7 0.026
4 2 5 8 179.974
6 2 5 7 179.974
6 2 5 8 0.026
3 2 6 1 180.000
4 2 6 1 180.000
5 2 6 1 180.000
2 3 4 2 0.026
2 3 4 14 0.026
2 3 4 15 179.974
12 3 4 2 179.974
12 3 4 14 179.974
12 3 4 15 0.026
13 3 4 2 0.026
13 3 4 14 0.026
13 3 4 15 179.974
2 5 7 9 179.974
2 5 7 16 0.026
8 5 7 9 0.026
8 5 7 16 179.974
2 5 8 10 179.974
2 5 8 17 0.026
7 5 8 10 0.026
7 5 8 17 179.974
5 7 9 11 0.026
5 7 9 18 179.974
16 7 9 11 179.974
16 7 9 18 0.026
5 8 10 11 0.026
5 8 10 19 179.974
17 8 10 11 179.974
17 8 10 19 0.026
7 9 11 10 0.026
7 9 11 20 179.974
18 9 11 10 179.974
18 9 11 20 0.026
8 10 11 9 0.026
8 10 11 20 179.974
19 10 11 9 179.974
19 10 11 20 0.026
|