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Cyclopropylbenzene |
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ID: API-42689 CAS:873-49-4 Supplier:APIchem SMILES:C1(CC1)c1ccccc1 ChemMol.com FORMULA: C9H10
MASS: 118.1757
EXACT MASS: 118.0782503
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.0000 0.0000
C 3 1.0000 1.0000 0.0000
C 4 1.0000 1.9318 1.9318 0.0000
C 5 1.7320 2.7320 2.3941 1.0000 0.0000
C 6 1.7320 2.3941 2.7320 1.0000 1.7320 0.0000
C 7 2.6457 3.6326 3.3858 1.7320 1.0000 2.0000
C 8 2.6457 3.3858 3.6326 1.7320 2.0000 1.0000
C 9 3.0000 3.8982 3.8982 2.0000 1.7320 1.7320
H 10 0.6200 1.0313 1.5038 1.0312 1.9850 1.3659
H 11 1.2648 0.6200 1.5967 1.9768 2.9046 2.1649
H 12 1.5968 0.6200 1.2648 2.5501 3.3214 2.9878
H 13 1.5967 1.2648 0.6200 2.5500 2.9878 3.3214
H 14 1.2648 1.5967 0.6200 1.9768 2.1649 2.9046
H 15 1.8396 2.8015 2.2455 1.4157 0.6200 2.2900
H 16 1.8397 2.2456 2.8015 1.4158 2.2901 0.6201
H 17 3.1407 4.1393 3.7853 2.2900 1.4158 2.6199
H 18 3.1408 3.7853 4.1394 2.2901 2.6200 1.4158
H 19 3.6200 4.5138 4.5138 2.6200 2.2901 2.2901
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
H 10 2.7603 2.3547 2.9020 0.0000
H 11 3.7074 3.1614 3.8110 0.9473 0.0000
H 12 4.2409 3.9850 4.5177 1.6371 0.9498 0.0000
H 13 3.9850 4.2409 4.5176 2.0337 1.8797 1.2153
H 14 3.1614 3.7074 3.8110 1.8684 2.1652 1.8798
H 15 1.4158 2.6199 2.2900 2.2510 3.0948 3.3397
H 16 2.6200 1.4158 2.2901 1.3063 1.8716 2.7827
H 17 0.6200 2.2900 1.4157 3.3207 4.2635 4.7347
H 18 2.2901 0.6201 1.4158 2.7688 3.4788 4.3598
H 19 1.4158 1.4158 0.6200 3.5110 4.4090 5.1327
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.9499 0.0000
H 15 2.7827 1.8716 0.0000
H 16 3.3397 3.0949 2.8059 0.0000
H 17 4.3598 3.4788 1.6200 3.2400 0.0000
H 18 4.7347 4.2635 3.2400 1.6200 2.8059 0.0000
H 19 5.1327 4.4090 2.8059 2.8059 1.6199 1.6200
H 19
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H 19 0.0000
ATOMIC CHARGES
C 1 -0.0158132347
C 2 -0.0456599206
C 3 -0.0456599206
C 4 -0.0442713467
C 5 -0.0583068264
C 6 -0.0583068264
C 7 -0.0614925877
C 8 -0.0614925877
C 9 -0.0617414849
H 10 0.0348791707
H 11 0.0271247143
H 12 0.0271247143
H 13 0.0271247143
H 14 0.0271247143
H 15 0.0620376202
H 16 0.0620376202
H 17 0.0617665557
H 18 0.0617665557
H 19 0.0617583564
BOND ANGLES
3 1 2 C3 C3 C3 60.001
1 2 3 C3 C3 C3 59.999
1 2 11 C3 C3 HC 100.005
1 2 12 C3 C3 HC 160.002
4 1 2 Car C3 C3 149.999
1 2 3 C3 C3 C3 59.999
1 2 11 C3 C3 HC 100.005
1 2 12 C3 C3 HC 160.002
10 1 2 HC C3 C3 75.002
1 2 3 C3 C3 C3 59.999
1 2 11 C3 C3 HC 100.005
1 2 12 C3 C3 HC 160.002
2 1 3 C3 C3 C3 60.001
1 3 13 C3 C3 HC 159.993
1 3 14 C3 C3 HC 100.005
4 1 3 Car C3 C3 149.999
1 3 13 C3 C3 HC 159.993
1 3 14 C3 C3 HC 100.005
10 1 3 HC C3 C3 135.003
1 3 13 C3 C3 HC 159.993
1 3 14 C3 C3 HC 100.005
2 1 4 C3 C3 Car 149.999
1 4 5 C3 Car Car 120.001
1 4 6 C3 Car Car 120.001
3 1 4 C3 C3 Car 149.999
1 4 5 C3 Car Car 120.001
1 4 6 C3 Car Car 120.001
10 1 4 HC C3 Car 74.998
1 4 5 C3 Car Car 120.001
1 4 6 C3 Car Car 120.001
2 1 10 C3 C3 HC 75.002
3 1 10 C3 C3 HC 135.003
4 1 10 Car C3 HC 74.998
11 2 3 HC C3 C3 160.004
2 3 13 C3 C3 HC 99.994
2 3 14 C3 C3 HC 160.004
12 2 3 HC C3 C3 100.003
2 3 13 C3 C3 HC 99.994
2 3 14 C3 C3 HC 160.004
3 2 11 C3 C3 HC 160.004
12 2 11 HC C3 HC 99.993
3 2 12 C3 C3 HC 100.003
11 2 12 HC C3 HC 99.993
14 3 13 HC C3 HC 100.002
13 3 14 HC C3 HC 100.002
6 4 5 Car Car Car 119.999
4 5 7 Car Car Car 120.001
4 5 15 Car Car HC 119.998
5 4 6 Car Car Car 119.999
4 6 8 Car Car Car 120.001
4 6 16 Car Car HC 120.002
15 5 7 HC Car Car 120.002
5 7 9 Car Car Car 120.001
5 7 17 Car Car HC 120.002
7 5 15 Car Car HC 120.002
16 6 8 HC Car Car 119.997
6 8 9 Car Car Car 120.001
6 8 18 Car Car HC 119.997
8 6 16 Car Car HC 119.997
17 7 9 HC Car Car 119.998
7 9 19 Car Car HC 120.001
9 7 17 Car Car HC 119.998
18 8 9 HC Car Car 120.002
8 9 19 Car Car HC 120.001
9 8 18 Car Car HC 120.002
TORSION ANGLES
3 1 2 3 0.026
3 1 2 11 179.974
3 1 2 12 0.026
4 1 2 3 179.974
4 1 2 11 0.026
4 1 2 12 179.974
10 1 2 3 179.974
10 1 2 11 0.026
10 1 2 12 179.974
2 1 3 2 0.026
2 1 3 13 0.026
2 1 3 14 179.974
4 1 3 2 179.974
4 1 3 13 179.974
4 1 3 14 0.026
10 1 3 2 0.026
10 1 3 13 0.026
10 1 3 14 179.974
2 1 4 5 179.974
2 1 4 6 0.026
3 1 4 5 0.026
3 1 4 6 179.974
10 1 4 5 179.974
10 1 4 6 0.026
1 2 3 1 0.026
1 2 3 13 179.974
1 2 3 14 0.026
11 2 3 1 0.026
11 2 3 13 179.974
11 2 3 14 0.026
12 2 3 1 179.974
12 2 3 13 0.026
12 2 3 14 179.974
1 4 5 7 179.974
1 4 5 15 0.026
6 4 5 7 0.026
6 4 5 15 179.974
1 4 6 8 179.974
1 4 6 16 0.026
5 4 6 8 0.026
5 4 6 16 179.974
4 5 7 9 0.026
4 5 7 17 179.974
15 5 7 9 179.974
15 5 7 17 0.026
4 6 8 9 0.026
4 6 8 18 179.974
16 6 8 9 179.974
16 6 8 18 0.026
5 7 9 8 0.026
5 7 9 19 179.974
17 7 9 8 179.974
17 7 9 19 0.026
6 8 9 7 0.026
6 8 9 19 179.974
18 8 9 7 179.974
18 8 9 19 0.026
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