|
1-Chloroadamantane |
|
|
|
ID: API-42915 CAS:935-56-8 Supplier:APIchem SMILES:ClC12CC3CC(C1)CC(C2)C3 ChemMol.com FORMULA: C10H15Cl
MASS: 170.6791
EXACT MASS: 170.0862282
INTERATOMIC DISTANCES
Cl 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
C 2 1.0000 0.0000
C 3 2.5872 1.6724 0.0000
C 4 2.5872 1.6724 1.6724 0.0000
C 5 2.9651 2.0062 1.5881 0.4587 0.0000
C 6 1.7023 0.9656 0.9655 1.9311 2.0723 0.0000
C 7 1.7023 0.9656 1.9311 0.9655 1.4081 1.6724
C 8 1.9637 1.0863 1.6447 0.6272 1.0453 1.5681
C 9 2.7511 1.7511 0.8893 0.8893 0.7036 1.5191
C 10 3.3670 2.3699 1.1036 1.3913 1.0235 1.9776
C 11 3.3749 2.5550 2.5552 0.9661 0.9831 2.8972
H 12 3.5850 2.6219 1.9603 1.0405 0.6200 2.6046
H 13 3.1640 2.2089 1.7319 0.6200 0.2038 2.2637
H 14 2.9938 2.1682 0.6199 2.2722 2.1347 1.2920
H 15 2.1500 1.5626 1.0530 2.4389 2.4985 0.6200
H 16 1.3817 1.0529 1.5625 2.4388 2.6378 0.6200
H 17 1.3818 1.0530 2.4388 1.5626 2.0151 1.9725
H 18 2.1500 1.5626 2.4389 1.0530 1.4976 2.2855
H 19 1.6789 1.0837 2.1837 1.1436 1.5987 1.8778
H 20 2.3918 1.6387 2.1640 0.6217 1.0496 2.1871
H 21 3.2696 2.2788 1.4475 0.9262 0.4863 2.1384
H 22 3.2696 2.2788 0.9262 1.4475 1.1222 1.8263
H 23 3.8987 2.8991 1.7225 1.6278 1.1764 2.5880
H 24 3.7632 2.7897 1.2452 2.0062 1.6424 2.2091
H 25 3.3306 2.6482 2.9918 1.3212 1.5028 3.1718
H 26 3.9843 3.1359 2.9072 1.4866 1.3366 3.3844
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.3838 0.0000
C 9 1.5191 1.1451 0.0000
C 10 2.1515 1.7712 0.6458 0.0000
C 11 1.6727 1.4693 1.6827 1.9358 0.0000
H 12 2.0059 1.6560 1.1068 1.0477 1.0147 0.0000
H 13 1.5840 1.2311 0.8428 1.0390 0.9013 0.4250
H 14 2.5392 2.2631 1.4336 1.4162 3.1161 2.4115
H 15 2.2855 2.1522 1.8548 2.1565 3.3957 2.9607
H 16 1.9724 1.9761 2.1271 2.5974 3.3955 3.1953
H 17 0.6200 1.0036 2.1271 2.7652 2.1248 2.5981
H 18 0.6200 0.7953 1.8548 2.4274 1.3596 1.9975
H 19 0.2554 0.6199 1.7643 2.3905 1.7310 2.1767
H 20 0.6978 0.6200 1.4792 2.0124 0.9927 1.5411
H 21 1.8263 1.4466 0.6200 0.5952 1.3411 0.5146
H 22 2.1384 1.7651 0.6200 0.1913 2.0675 1.2191
H 23 2.5260 2.1440 1.1503 0.6200 1.8506 0.8370
H 24 2.7119 2.3401 1.1951 0.6200 2.5292 1.5778
H 25 1.6897 1.6228 2.1645 2.5067 0.6200 1.6328
H 26 2.2830 2.0519 2.0185 2.0869 0.6200 1.0415
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 2.2528 0.0000
H 15 2.6728 1.0408 0.0000
H 16 2.8353 1.7721 0.7970 0.0000
H 17 2.1820 3.0217 2.5888 2.0965 0.0000
H 18 1.6184 3.0579 2.8936 2.5887 0.7970 0.0000
H 19 1.7620 2.7895 2.4960 2.1252 0.4221 0.4917
H 20 1.1626 2.7816 2.7645 2.5865 1.1421 0.4570
H 21 0.4505 1.9017 2.4598 2.7434 2.4444 1.9772
H 22 1.1662 1.2256 1.9772 2.4444 2.7435 2.4598
H 23 1.0787 1.9811 2.7748 3.2078 3.1453 2.6741
H 24 1.6444 1.2632 2.2153 2.8066 3.3134 3.0312
H 25 1.4696 3.5840 3.7242 3.5979 1.9780 1.1843
H 26 1.1757 3.4127 3.8341 3.9189 2.7447 1.9748
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.7390 0.0000
H 21 2.0379 1.5335 0.0000
H 22 2.3842 2.0622 0.7400 0.0000
H 23 2.7416 2.2247 0.7048 0.7982 0.0000
H 24 2.9588 2.6256 1.1942 0.5756 0.8600 0.0000
H 25 1.6544 1.0146 1.9197 2.6217 2.4665 3.1139
H 26 2.3501 1.6113 1.5207 2.2526 1.8111 2.6114
H 25 H 26
----------------------
H 25 0.0000
H 26 1.0214 0.0000
ATOMIC CHARGES
Cl 1 -0.1180887813
C 2 0.0459655285
C 3 -0.0389593692
C 4 -0.0389593692
C 5 -0.0389593692
C 6 -0.0309600060
C 7 -0.0309600060
C 8 -0.0309600060
C 9 -0.0472399474
C 10 -0.0472399474
C 11 -0.0472399474
H 12 0.0301471262
H 13 0.0301471262
H 14 0.0301471262
H 15 0.0284660762
H 16 0.0284660762
H 17 0.0284660762
H 18 0.0284660762
H 19 0.0284660762
H 20 0.0284660762
H 21 0.0270605641
H 22 0.0270605641
H 23 0.0270605641
H 24 0.0270605641
H 25 0.0270605641
H 26 0.0270605641
BOND ANGLES
7 2 6 C3 C3 C3 119.998
2 6 15 C3 C3 HC 159.993
2 6 16 C3 C3 HC 79.995
8 2 6 C3 C3 C3 99.508
2 6 15 C3 C3 HC 159.993
2 6 16 C3 C3 HC 79.995
6 2 7 C3 C3 C3 119.998
2 7 17 C3 C3 HC 80.003
2 7 18 C3 C3 HC 159.993
8 2 7 C3 C3 C3 20.490
2 7 17 C3 C3 HC 80.003
2 7 18 C3 C3 HC 159.993
6 2 8 C3 C3 C3 99.508
2 8 19 C3 C3 HC 73.168
2 8 20 C3 C3 HC 146.339
7 2 8 C3 C3 C3 20.490
2 8 19 C3 C3 HC 73.168
2 8 20 C3 C3 HC 146.339
9 3 6 C3 C3 C3 109.906
3 6 15 C3 C3 HC 80.006
3 6 16 C3 C3 HC 160.004
10 3 6 C3 C3 C3 145.720
3 6 15 C3 C3 HC 80.006
3 6 16 C3 C3 HC 160.004
14 3 6 HC C3 C3 107.140
3 6 15 C3 C3 HC 80.006
3 6 16 C3 C3 HC 160.004
6 3 9 C3 C3 C3 109.906
3 9 21 C3 C3 HC 146.545
3 9 22 C3 C3 HC 73.267
10 3 9 C3 C3 C3 35.814
3 9 21 C3 C3 HC 146.545
3 9 22 C3 C3 HC 73.267
14 3 9 HC C3 C3 142.954
3 9 21 C3 C3 HC 146.545
3 9 22 C3 C3 HC 73.267
6 3 10 C3 C3 C3 145.720
3 10 23 C3 C3 HC 175.655
3 10 24 C3 C3 HC 87.836
9 3 10 C3 C3 C3 35.814
3 10 23 C3 C3 HC 175.655
3 10 24 C3 C3 HC 87.836
14 3 10 HC C3 C3 107.140
3 10 23 C3 C3 HC 175.655
3 10 24 C3 C3 HC 87.836
6 3 14 C3 C3 HC 107.140
9 3 14 C3 C3 HC 142.954
10 3 14 C3 C3 HC 107.140
9 4 7 C3 C3 C3 109.906
4 7 17 C3 C3 HC 159.996
4 7 18 C3 C3 HC 80.006
11 4 7 C3 C3 C3 119.983
4 7 17 C3 C3 HC 159.996
4 7 18 C3 C3 HC 80.006
13 4 7 HC C3 C3 174.966
4 7 17 C3 C3 HC 159.996
4 7 18 C3 C3 HC 80.006
7 4 9 C3 C3 C3 109.906
4 9 21 C3 C3 HC 73.267
4 9 22 C3 C3 HC 146.545
11 4 9 C3 C3 C3 130.111
4 9 21 C3 C3 HC 73.267
4 9 22 C3 C3 HC 146.545
13 4 9 HC C3 C3 65.060
4 9 21 C3 C3 HC 73.267
4 9 22 C3 C3 HC 146.545
7 4 11 C3 C3 C3 119.983
4 11 25 C3 C3 HC 110.928
4 11 26 C3 C3 HC 138.141
9 4 11 C3 C3 C3 130.111
4 11 25 C3 C3 HC 110.928
4 11 26 C3 C3 HC 138.141
13 4 11 HC C3 C3 65.051
4 11 25 C3 C3 HC 110.928
4 11 26 C3 C3 HC 138.141
7 4 13 C3 C3 HC 174.966
9 4 13 C3 C3 HC 65.060
11 4 13 C3 C3 HC 65.051
10 5 8 C3 C3 C3 117.764
5 8 19 C3 C3 HC 146.341
5 8 20 C3 C3 HC 73.170
11 5 8 C3 C3 C3 92.781
5 8 19 C3 C3 HC 146.341
5 8 20 C3 C3 HC 73.170
12 5 8 HC C3 C3 167.508
5 8 19 C3 C3 HC 146.341
5 8 20 C3 C3 HC 73.170
8 5 10 C3 C3 C3 117.764
5 10 23 C3 C3 HC 87.829
5 10 24 C3 C3 HC 175.648
11 5 10 C3 C3 C3 149.455
5 10 23 C3 C3 HC 87.829
5 10 24 C3 C3 HC 175.648
12 5 10 HC C3 C3 74.727
5 10 23 C3 C3 HC 87.829
5 10 24 C3 C3 HC 175.648
8 5 11 C3 C3 C3 92.781
5 11 25 C3 C3 HC 138.130
5 11 26 C3 C3 HC 110.939
10 5 11 C3 C3 C3 149.455
5 11 25 C3 C3 HC 138.130
5 11 26 C3 C3 HC 110.939
12 5 11 HC C3 C3 74.727
5 11 25 C3 C3 HC 138.130
5 11 26 C3 C3 HC 110.939
8 5 12 C3 C3 HC 167.508
10 5 12 C3 C3 HC 74.727
11 5 12 C3 C3 HC 74.727
16 6 15 HC C3 HC 79.998
15 6 16 HC C3 HC 79.998
18 7 17 HC C3 HC 79.990
17 7 18 HC C3 HC 79.990
20 8 19 HC C3 HC 73.171
19 8 20 HC C3 HC 73.171
22 9 21 HC C3 HC 73.278
21 9 22 HC C3 HC 73.278
24 10 23 HC C3 HC 87.819
23 10 24 HC C3 HC 87.819
26 11 25 HC C3 HC 110.931
25 11 26 HC C3 HC 110.931
TORSION ANGLES
1 2 6 3 179.974
1 2 6 15 0.026
1 2 6 16 0.026
7 2 6 3 0.026
7 2 6 15 179.974
7 2 6 16 179.974
8 2 6 3 0.026
8 2 6 15 179.974
8 2 6 16 179.974
1 2 7 4 179.974
1 2 7 17 0.026
1 2 7 18 0.026
6 2 7 4 0.026
6 2 7 17 179.974
6 2 7 18 179.974
8 2 7 4 0.026
8 2 7 17 179.974
8 2 7 18 179.974
1 2 8 5 179.974
1 2 8 19 0.026
1 2 8 20 0.026
6 2 8 5 0.026
6 2 8 19 179.974
6 2 8 20 179.974
7 2 8 5 179.974
7 2 8 19 0.026
7 2 8 20 0.026
9 3 6 2 0.026
9 3 6 15 179.974
9 3 6 16 179.974
10 3 6 2 0.026
10 3 6 15 179.974
10 3 6 16 179.974
14 3 6 2 179.974
14 3 6 15 0.026
14 3 6 16 0.026
6 3 9 4 0.026
6 3 9 21 179.974
6 3 9 22 179.974
10 3 9 4 179.974
10 3 9 21 0.026
10 3 9 22 0.026
14 3 9 4 179.974
14 3 9 21 0.026
14 3 9 22 0.026
6 3 10 5 0.026
6 3 10 23 179.974
6 3 10 24 179.974
9 3 10 5 0.026
9 3 10 23 179.974
9 3 10 24 179.974
14 3 10 5 179.974
14 3 10 23 0.026
14 3 10 24 0.026
9 4 7 2 0.026
9 4 7 17 179.974
9 4 7 18 179.974
11 4 7 2 179.974
11 4 7 17 0.026
11 4 7 18 0.026
13 4 7 2 0.026
13 4 7 17 179.974
13 4 7 18 179.974
7 4 9 3 0.026
7 4 9 21 179.974
7 4 9 22 179.974
11 4 9 3 179.974
11 4 9 21 0.026
11 4 9 22 0.026
13 4 9 3 179.974
13 4 9 21 0.026
13 4 9 22 0.026
7 4 11 5 179.974
7 4 11 25 0.026
7 4 11 26 179.974
9 4 11 5 0.026
9 4 11 25 179.974
9 4 11 26 0.026
13 4 11 5 0.026
13 4 11 25 179.974
13 4 11 26 0.026
10 5 8 2 0.026
10 5 8 19 179.974
10 5 8 20 179.974
11 5 8 2 179.974
11 5 8 19 0.026
11 5 8 20 0.026
12 5 8 2 179.974
12 5 8 19 0.026
12 5 8 20 0.026
8 5 10 3 0.026
8 5 10 23 179.974
8 5 10 24 179.974
11 5 10 3 179.974
11 5 10 23 0.026
11 5 10 24 0.026
12 5 10 3 179.974
12 5 10 23 0.026
12 5 10 24 0.026
8 5 11 4 0.026
8 5 11 25 0.026
8 5 11 26 179.974
10 5 11 4 179.974
10 5 11 25 179.974
10 5 11 26 0.026
12 5 11 4 179.974
12 5 11 25 179.974
12 5 11 26 0.026
|