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2-Methylideneadamantane |
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ID: API-42720 CAS:875-72-9 Supplier:APIchem SMILES:C12CC3CC(C1)C(=C)C(C2)C3 ChemMol.com FORMULA: C11H16
MASS: 148.2447
EXACT MASS: 148.1252005
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.6724 0.0000
C 3 1.6724 1.6724 0.0000
C 4 2.0062 1.5881 0.4587 0.0000
C 5 0.9656 0.9655 1.9311 2.0723 0.0000
C 6 0.9656 1.9311 0.9655 1.4081 1.6724 0.0000
C 7 1.0863 1.6447 0.6272 1.0453 1.5681 0.3838
C 8 1.7511 0.8893 0.8893 0.7036 1.5191 1.5191
C 9 2.3699 1.1036 1.3913 1.0235 1.9776 2.1515
C 10 2.5550 2.5552 0.9661 0.9831 2.8972 1.6727
C 11 3.5532 3.4294 1.9492 1.8500 3.8717 2.6513
H 12 0.6200 2.2309 2.2309 2.5970 1.3840 1.3840
H 13 2.1682 0.6199 2.2722 2.1347 1.2920 2.5392
H 14 2.6219 1.9603 1.0405 0.6200 2.6046 2.0059
H 15 2.2088 1.7318 0.6200 0.2038 2.2636 1.5840
H 16 1.5626 1.0530 2.4389 2.4985 0.6200 2.2855
H 17 1.0529 1.5625 2.4388 2.6378 0.6200 1.9724
H 18 1.0530 2.4388 1.5626 2.0151 1.9725 0.6200
H 19 1.5626 2.4389 1.0530 1.4976 2.2855 0.6200
H 20 1.0837 2.1837 1.1436 1.5987 1.8778 0.2554
H 21 1.6387 2.1640 0.6217 1.0496 2.1871 0.6978
H 22 2.2788 1.4475 0.9262 0.4863 2.1384 1.8263
H 23 2.2788 0.9262 1.4475 1.1222 1.8263 2.1384
H 24 2.8991 1.7225 1.6278 1.1764 2.5880 2.5260
H 25 2.7897 1.2452 2.0062 1.6424 2.2091 2.7119
H 26 3.8747 3.9516 2.3772 2.3638 4.3053 2.9277
H 27 3.9250 3.5409 2.2613 2.0418 4.1139 3.0822
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.1451 0.0000
C 9 1.7712 0.6458 0.0000
C 10 1.4693 1.6827 1.9358 0.0000
C 11 2.4684 2.5400 2.6096 1.0000 0.0000
H 12 1.6136 2.3711 2.9879 3.0507 4.0349 0.0000
H 13 2.2631 1.4336 1.4162 3.1161 3.9396 2.6661
H 14 1.6560 1.1068 1.0477 1.0147 1.5621 3.2164
H 15 1.2311 0.8427 1.0389 0.9014 1.6978 2.7973
H 16 2.1522 1.8548 2.1565 3.3957 4.3404 1.8863
H 17 1.9761 2.1271 2.5974 3.3955 4.3875 1.1702
H 18 1.0036 2.1271 2.7652 2.1248 3.0447 1.1703
H 19 0.7953 1.8548 2.4274 1.3596 2.2505 1.8863
H 20 0.6199 1.7643 2.3905 1.7310 2.6785 1.3993
H 21 0.6200 1.4792 2.0124 0.9927 1.9562 2.0813
H 22 1.4466 0.6200 0.5952 1.3411 2.0475 2.8924
H 23 1.7651 0.6200 0.1913 2.0675 2.7776 2.8924
H 24 2.1440 1.1503 0.6200 1.8506 2.3000 3.5188
H 25 2.3401 1.1951 0.6200 2.5292 3.1202 3.3914
H 26 2.8147 3.0663 3.1958 1.4158 0.6200 4.2977
H 27 2.8446 2.6711 2.5873 1.4158 0.6200 4.4502
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.4115 0.0000
H 15 2.2527 0.4250 0.0000
H 16 1.0408 2.9607 2.6727 0.0000
H 17 1.7721 3.1953 2.8353 0.7970 0.0000
H 18 3.0217 2.5981 2.1820 2.5888 2.0965 0.0000
H 19 3.0579 1.9975 1.6185 2.8936 2.5887 0.7970
H 20 2.7895 2.1767 1.7621 2.4960 2.1252 0.4221
H 21 2.7816 1.5411 1.1626 2.7645 2.5865 1.1421
H 22 1.9017 0.5146 0.4504 2.4598 2.7434 2.4444
H 23 1.2256 1.2191 1.1661 1.9772 2.4444 2.7435
H 24 1.9811 0.8370 1.0786 2.7748 3.2078 3.1453
H 25 1.2632 1.5778 1.6444 2.2153 2.8066 3.3134
H 26 4.4882 2.1538 2.2356 4.8114 4.7814 3.2204
H 27 3.9861 1.5825 1.8545 4.5219 4.6705 3.5365
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.4917 0.0000
H 21 0.4570 0.7390 0.0000
H 22 1.9772 2.0379 1.5335 0.0000
H 23 2.4598 2.3842 2.0622 0.7400 0.0000
H 24 2.6741 2.7416 2.2247 0.7048 0.7982 0.0000
H 25 3.0312 2.9588 2.6256 1.1942 0.5756 0.8600
H 26 2.4310 2.9029 2.2368 2.6190 3.3568 2.9146
H 27 2.7572 3.1466 2.4084 2.0972 2.7719 2.1518
H 25 H 26 H 27
---------------------------------
H 25 0.0000
H 26 3.7247 0.0000
H 27 3.0095 1.0740 0.0000
ATOMIC CHARGES
C 1 -0.0397138344
C 2 -0.0397138344
C 3 -0.0193862089
C 4 -0.0193862089
C 5 -0.0472908507
C 6 -0.0436304324
C 7 -0.0436304324
C 8 -0.0436304324
C 9 -0.0436304324
C 10 -0.0704063141
C 11 -0.0989193357
H 12 0.0301218842
H 13 0.0301218842
H 14 0.0345764310
H 15 0.0345764310
H 16 0.0270599247
H 17 0.0270599247
H 18 0.0273633555
H 19 0.0273633555
H 20 0.0273633555
H 21 0.0273633555
H 22 0.0273633555
H 23 0.0273633555
H 24 0.0273633555
H 25 0.0273633555
H 26 0.0534574965
H 27 0.0534574965
BOND ANGLES
6 1 5 C3 C3 C3 119.998
1 5 16 C3 C3 HC 159.993
1 5 17 C3 C3 HC 79.995
7 1 5 C3 C3 C3 99.508
1 5 16 C3 C3 HC 159.993
1 5 17 C3 C3 HC 79.995
12 1 5 HC C3 C3 120.001
1 5 16 C3 C3 HC 159.993
1 5 17 C3 C3 HC 79.995
5 1 6 C3 C3 C3 119.998
1 6 18 C3 C3 HC 80.003
1 6 19 C3 C3 HC 159.993
7 1 6 C3 C3 C3 20.490
1 6 18 C3 C3 HC 80.003
1 6 19 C3 C3 HC 159.993
12 1 6 HC C3 C3 120.001
1 6 18 C3 C3 HC 80.003
1 6 19 C3 C3 HC 159.993
5 1 7 C3 C3 C3 99.508
1 7 20 C3 C3 HC 73.168
1 7 21 C3 C3 HC 146.339
6 1 7 C3 C3 C3 20.490
1 7 20 C3 C3 HC 73.168
1 7 21 C3 C3 HC 146.339
12 1 7 HC C3 C3 140.491
1 7 20 C3 C3 HC 73.168
1 7 21 C3 C3 HC 146.339
5 1 12 C3 C3 HC 120.001
6 1 12 C3 C3 HC 120.001
7 1 12 C3 C3 HC 140.491
8 2 5 C3 C3 C3 109.906
2 5 16 C3 C3 HC 80.006
2 5 17 C3 C3 HC 160.004
9 2 5 C3 C3 C3 145.720
2 5 16 C3 C3 HC 80.006
2 5 17 C3 C3 HC 160.004
13 2 5 HC C3 C3 107.140
2 5 16 C3 C3 HC 80.006
2 5 17 C3 C3 HC 160.004
5 2 8 C3 C3 C3 109.906
2 8 22 C3 C3 HC 146.545
2 8 23 C3 C3 HC 73.267
9 2 8 C3 C3 C3 35.814
2 8 22 C3 C3 HC 146.545
2 8 23 C3 C3 HC 73.267
13 2 8 HC C3 C3 142.954
2 8 22 C3 C3 HC 146.545
2 8 23 C3 C3 HC 73.267
5 2 9 C3 C3 C3 145.720
2 9 24 C3 C3 HC 175.655
2 9 25 C3 C3 HC 87.836
8 2 9 C3 C3 C3 35.814
2 9 24 C3 C3 HC 175.655
2 9 25 C3 C3 HC 87.836
13 2 9 HC C3 C3 107.140
2 9 24 C3 C3 HC 175.655
2 9 25 C3 C3 HC 87.836
5 2 13 C3 C3 HC 107.140
8 2 13 C3 C3 HC 142.954
9 2 13 C3 C3 HC 107.140
8 3 6 C3 C3 C3 109.906
3 6 18 C3 C3 HC 159.996
3 6 19 C3 C3 HC 80.006
10 3 6 C2 C3 C3 119.983
3 6 18 C3 C3 HC 159.996
3 6 19 C3 C3 HC 80.006
15 3 6 HC C3 C3 174.957
3 6 18 C3 C3 HC 159.996
3 6 19 C3 C3 HC 80.006
6 3 8 C3 C3 C3 109.906
3 8 22 C3 C3 HC 73.267
3 8 23 C3 C3 HC 146.545
10 3 8 C2 C3 C3 130.111
3 8 22 C3 C3 HC 73.267
3 8 23 C3 C3 HC 146.545
15 3 8 HC C3 C3 65.051
3 8 22 C3 C3 HC 73.267
3 8 23 C3 C3 HC 146.545
6 3 10 C3 C3 C2 119.983
3 10 11 C3 C2 C2 164.983
8 3 10 C3 C3 C2 130.111
3 10 11 C3 C2 C2 164.983
15 3 10 HC C3 C2 65.060
3 10 11 C3 C2 C2 164.983
6 3 15 C3 C3 HC 174.957
8 3 15 C3 C3 HC 65.051
10 3 15 C2 C3 HC 65.060
9 4 7 C3 C3 C3 117.764
4 7 20 C3 C3 HC 146.341
4 7 21 C3 C3 HC 73.170
10 4 7 C2 C3 C3 92.781
4 7 20 C3 C3 HC 146.341
4 7 21 C3 C3 HC 73.170
14 4 7 HC C3 C3 167.508
4 7 20 C3 C3 HC 146.341
4 7 21 C3 C3 HC 73.170
7 4 9 C3 C3 C3 117.764
4 9 24 C3 C3 HC 87.829
4 9 25 C3 C3 HC 175.648
10 4 9 C2 C3 C3 149.455
4 9 24 C3 C3 HC 87.829
4 9 25 C3 C3 HC 175.648
14 4 9 HC C3 C3 74.727
4 9 24 C3 C3 HC 87.829
4 9 25 C3 C3 HC 175.648
7 4 10 C3 C3 C2 92.781
4 10 11 C3 C2 C2 137.781
9 4 10 C3 C3 C2 149.455
4 10 11 C3 C2 C2 137.781
14 4 10 HC C3 C2 74.727
4 10 11 C3 C2 C2 137.781
7 4 14 C3 C3 HC 167.508
9 4 14 C3 C3 HC 74.727
10 4 14 C2 C3 HC 74.727
17 5 16 HC C3 HC 79.998
16 5 17 HC C3 HC 79.998
19 6 18 HC C3 HC 79.990
18 6 19 HC C3 HC 79.990
21 7 20 HC C3 HC 73.171
20 7 21 HC C3 HC 73.171
23 8 22 HC C3 HC 73.278
22 8 23 HC C3 HC 73.278
25 9 24 HC C3 HC 87.819
24 9 25 HC C3 HC 87.819
27 11 26 HC C2 HC 120.005
26 11 27 HC C2 HC 120.005
TORSION ANGLES
6 1 5 2 0.026
6 1 5 16 179.974
6 1 5 17 179.974
7 1 5 2 0.026
7 1 5 16 179.974
7 1 5 17 179.974
12 1 5 2 179.974
12 1 5 16 0.026
12 1 5 17 0.026
5 1 6 3 0.026
5 1 6 18 179.974
5 1 6 19 179.974
7 1 6 3 0.026
7 1 6 18 179.974
7 1 6 19 179.974
12 1 6 3 179.974
12 1 6 18 0.026
12 1 6 19 0.026
5 1 7 4 0.026
5 1 7 20 179.974
5 1 7 21 179.974
6 1 7 4 179.974
6 1 7 20 0.026
6 1 7 21 0.026
12 1 7 4 179.974
12 1 7 20 0.026
12 1 7 21 0.026
8 2 5 1 0.026
8 2 5 16 179.974
8 2 5 17 179.974
9 2 5 1 0.026
9 2 5 16 179.974
9 2 5 17 179.974
13 2 5 1 179.974
13 2 5 16 0.026
13 2 5 17 0.026
5 2 8 3 0.026
5 2 8 22 179.974
5 2 8 23 179.974
9 2 8 3 179.974
9 2 8 22 0.026
9 2 8 23 0.026
13 2 8 3 179.974
13 2 8 22 0.026
13 2 8 23 0.026
5 2 9 4 0.026
5 2 9 24 179.974
5 2 9 25 179.974
8 2 9 4 0.026
8 2 9 24 179.974
8 2 9 25 179.974
13 2 9 4 179.974
13 2 9 24 0.026
13 2 9 25 0.026
8 3 6 1 0.026
8 3 6 18 179.974
8 3 6 19 179.974
10 3 6 1 179.974
10 3 6 18 0.026
10 3 6 19 0.026
15 3 6 1 0.026
15 3 6 18 179.974
15 3 6 19 179.974
6 3 8 2 0.026
6 3 8 22 179.974
6 3 8 23 179.974
10 3 8 2 179.974
10 3 8 22 0.026
10 3 8 23 0.026
15 3 8 2 179.974
15 3 8 22 0.026
15 3 8 23 0.026
6 3 10 4 179.974
6 3 10 11 179.974
8 3 10 4 0.026
8 3 10 11 0.026
15 3 10 4 0.026
15 3 10 11 0.026
9 4 7 1 0.026
9 4 7 20 179.974
9 4 7 21 179.974
10 4 7 1 179.974
10 4 7 20 0.026
10 4 7 21 0.026
14 4 7 1 179.974
14 4 7 20 0.026
14 4 7 21 0.026
7 4 9 2 0.026
7 4 9 24 179.974
7 4 9 25 179.974
10 4 9 2 179.974
10 4 9 24 0.026
10 4 9 25 0.026
14 4 9 2 179.974
14 4 9 24 0.026
14 4 9 25 0.026
7 4 10 3 0.026
7 4 10 11 179.974
9 4 10 3 179.974
9 4 10 11 0.026
14 4 10 3 179.974
14 4 10 11 0.026
3 10 11 26 179.974
3 10 11 27 0.026
4 10 11 26 179.974
4 10 11 27 0.026
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