Sign In Join Free

Products Information

1,3-Dibromoadamantane
1,3-Dibromoadamantane ID: API-42728
CAS:876-53-9
Supplier:APIchem

Get a quote


SMILES:BrC12CC3(Br)CC(C1)CC(C2)C3	ChemMol.com
FORMULA: C10H14Br2
MASS: 294.0262
EXACT MASS: 291.9462244
INTERATOMIC DISTANCES

             Br   1     Br   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    3.5126     0.0000 
   C   3    1.0000     2.6509     0.0000 
   C   4    2.5872     1.0000     1.6724     0.0000 
   C   5    2.5872     2.4823     1.6724     1.6724     0.0000 
   C   6    2.9651     2.2509     2.0062     1.5881     0.4587     0.0000 
   C   7    1.7023     1.8159     0.9656     0.9655     1.9311     2.0723 
   C   8    1.7023     2.9085     0.9656     1.9311     0.9655     1.4081 
   C   9    1.9637     2.5938     1.0863     1.6447     0.6272     1.0453 
   C  10    2.7511     1.5954     1.7511     0.8893     0.8893     0.7036 
   C  11    3.3670     1.3444     2.3699     1.1036     1.3913     1.0235 
   C  12    3.3749     3.2241     2.5550     2.5552     0.9661     0.9831 
   H  13    3.5850     2.3918     2.6219     1.9603     1.0405     0.6200 
   H  14    3.1640     2.3268     2.2089     1.7319     0.6200     0.2038 
   H  15    2.1500     1.5680     1.5626     1.0530     2.4389     2.4985 
   H  16    1.3817     2.3089     1.0529     1.5625     2.4388     2.6378 
   H  17    1.3818     3.4355     1.0530     2.4388     1.5626     2.0151 
   H  18    2.1500     3.3749     1.5626     2.4389     1.0530     1.4976 
   H  19    1.6789     3.1634     1.0837     2.1837     1.1436     1.5987 
   H  20    2.3918     3.0481     1.6387     2.1640     0.6217     1.0496 
   H  21    3.2696     1.9156     2.2788     1.4475     0.9262     0.4863 
   H  22    3.2696     1.1770     2.2788     0.9262     1.4475     1.1222 
   H  23    3.8987     1.7984     2.8991     1.7225     1.6278     1.1764 
   H  24    3.7632     0.9651     2.7897     1.2452     2.0062     1.6424 
   H  25    3.3306     3.7483     2.6482     2.9918     1.3212     1.5028 
   H  26    3.9843     3.4290     3.1359     2.9072     1.4866     1.3366 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6724     0.0000 
   C   9    1.5681     0.3838     0.0000 
   C  10    1.5191     1.5191     1.1451     0.0000 
   C  11    1.9776     2.1515     1.7712     0.6458     0.0000 
   C  12    2.8972     1.6727     1.4693     1.6827     1.9358     0.0000 
   H  13    2.6046     2.0059     1.6560     1.1068     1.0477     1.0147 
   H  14    2.2637     1.5840     1.2311     0.8428     1.0390     0.9013 
   H  15    0.6200     2.2855     2.1522     1.8548     2.1565     3.3957 
   H  16    0.6200     1.9724     1.9761     2.1271     2.5974     3.3955 
   H  17    1.9725     0.6200     1.0036     2.1271     2.7652     2.1248 
   H  18    2.2855     0.6200     0.7953     1.8548     2.4274     1.3596 
   H  19    1.8778     0.2554     0.6199     1.7643     2.3905     1.7310 
   H  20    2.1871     0.6978     0.6200     1.4792     2.0124     0.9927 
   H  21    2.1384     1.8263     1.4466     0.6200     0.5952     1.3411 
   H  22    1.8263     2.1384     1.7651     0.6200     0.1913     2.0675 
   H  23    2.5880     2.5260     2.1440     1.1503     0.6200     1.8506 
   H  24    2.2091     2.7119     2.3401     1.1951     0.6200     2.5292 
   H  25    3.1718     1.6897     1.6228     2.1645     2.5067     0.6200 
   H  26    3.3844     2.2830     2.0519     2.0185     2.0869     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.4250     0.0000 
   H  15    2.9607     2.6728     0.0000 
   H  16    3.1953     2.8353     0.7970     0.0000 
   H  17    2.5981     2.1820     2.5888     2.0965     0.0000 
   H  18    1.9975     1.6184     2.8936     2.5887     0.7970     0.0000 
   H  19    2.1767     1.7620     2.4960     2.1252     0.4221     0.4917 
   H  20    1.5411     1.1626     2.7645     2.5865     1.1421     0.4570 
   H  21    0.5146     0.4505     2.4598     2.7434     2.4444     1.9772 
   H  22    1.2191     1.1662     1.9772     2.4444     2.7435     2.4598 
   H  23    0.8370     1.0787     2.7748     3.2078     3.1453     2.6741 
   H  24    1.5778     1.6444     2.2153     2.8066     3.3134     3.0312 
   H  25    1.6328     1.4696     3.7242     3.5979     1.9780     1.1843 
   H  26    1.0415     1.1757     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
  Br   1   -0.0843431722
  Br   2   -0.0843431722
   C   3    0.0280052412
   C   4    0.0280052412
   C   5   -0.0382761665
   C   6   -0.0382761665
   C   7   -0.0223548244
   C   8   -0.0347663377
   C   9   -0.0347663377
   C  10   -0.0347663377
   C  11   -0.0347663377
   C  12   -0.0471948675
   H  13    0.0301694713
   H  14    0.0301694713
   H  15    0.0291923273
   H  16    0.0291923273
   H  17    0.0281246739
   H  18    0.0281246739
   H  19    0.0281246739
   H  20    0.0281246739
   H  21    0.0281246739
   H  22    0.0281246739
   H  23    0.0281246739
   H  24    0.0281246739
   H  25    0.0270611247
   H  26    0.0270611247


BOND ANGLES
   1    3    7   Br   C3   C3    120.001
   1    3    8   Br   C3   C3    120.001
   1    3    9   Br   C3   C3    140.491
   7    3    8   C3   C3   C3    119.998
   7    3    9   C3   C3   C3     99.508
   8    3    9   C3   C3   C3     20.490
   2    4    7   Br   C3   C3    135.000
   2    4   10   Br   C3   C3    115.094
   2    4   11   Br   C3   C3     79.280
   7    4   10   C3   C3   C3    109.906
   7    4   11   C3   C3   C3    145.720
  10    4   11   C3   C3   C3     35.814
   8    5   10   C3   C3   C3    109.906
   8    5   12   C3   C3   C3    119.983
   8    5   14   C3   C3   HC    174.966
  10    5   12   C3   C3   C3    130.111
  10    5   14   C3   C3   HC     65.060
  12    5   14   C3   C3   HC     65.051
   9    6   11   C3   C3   C3    117.764
   9    6   12   C3   C3   C3     92.781
   9    6   13   C3   C3   HC    167.508
  11    6   12   C3   C3   C3    149.455
  11    6   13   C3   C3   HC     74.727
  12    6   13   C3   C3   HC     74.727
   3    7    4   C3   C3   C3    120.001
   3    7   15   C3   C3   HC    159.993
   3    7   16   C3   C3   HC     79.995
   4    7   15   C3   C3   HC     80.006
   4    7   16   C3   C3   HC    160.004
  15    7   16   HC   C3   HC     79.998
   3    8    5   C3   C3   C3    120.001
   3    8   17   C3   C3   HC     80.003
   3    8   18   C3   C3   HC    159.993
   5    8   17   C3   C3   HC    159.996
   5    8   18   C3   C3   HC     80.006
  17    8   18   HC   C3   HC     79.990
   3    9    6   C3   C3   C3    140.491
   3    9   19   C3   C3   HC     73.168
   3    9   20   C3   C3   HC    146.339
   6    9   19   C3   C3   HC    146.341
   6    9   20   C3   C3   HC     73.170
  19    9   20   HC   C3   HC     73.171
   4   10    5   C3   C3   C3    140.188
   4   10   21   C3   C3   HC    146.545
   4   10   22   C3   C3   HC     73.267
   5   10   21   C3   C3   HC     73.267
   5   10   22   C3   C3   HC    146.545
  21   10   22   HC   C3   HC     73.278
   4   11    6   C3   C3   C3     96.516
   4   11   23   C3   C3   HC    175.655
   4   11   24   C3   C3   HC     87.836
   6   11   23   C3   C3   HC     87.829
   6   11   24   C3   C3   HC    175.648
  23   11   24   HC   C3   HC     87.819
   5   12    6   C3   C3   C3     27.202
   5   12   25   C3   C3   HC    110.928
   5   12   26   C3   C3   HC    138.141
   6   12   25   C3   C3   HC    138.130
   6   12   26   C3   C3   HC    110.939
  25   12   26   HC   C3   HC    110.931


TORSION ANGLES
   1    3    7    4    179.974
   1    3    7   15      0.026
   1    3    7   16      0.026
   8    3    7    4      0.026
   8    3    7   15    179.974
   8    3    7   16    179.974
   9    3    7    4      0.026
   9    3    7   15    179.974
   9    3    7   16    179.974
   1    3    8    5    179.974
   1    3    8   17      0.026
   1    3    8   18      0.026
   7    3    8    5      0.026
   7    3    8   17    179.974
   7    3    8   18    179.974
   9    3    8    5      0.026
   9    3    8   17    179.974
   9    3    8   18    179.974
   1    3    9    6    179.974
   1    3    9   19      0.026
   1    3    9   20      0.026
   7    3    9    6      0.026
   7    3    9   19    179.974
   7    3    9   20    179.974
   8    3    9    6    179.974
   8    3    9   19      0.026
   8    3    9   20      0.026
   2    4    7    3    179.974
   2    4    7   15      0.026
   2    4    7   16      0.026
  10    4    7    3      0.026
  10    4    7   15    179.974
  10    4    7   16    179.974
  11    4    7    3      0.026
  11    4    7   15    179.974
  11    4    7   16    179.974
   2    4   10    5    179.974
   2    4   10   21      0.026
   2    4   10   22      0.026
   7    4   10    5      0.026
   7    4   10   21    179.974
   7    4   10   22    179.974
  11    4   10    5    179.974
  11    4   10   21      0.026
  11    4   10   22      0.026
   2    4   11    6    179.974
   2    4   11   23      0.026
   2    4   11   24      0.026
   7    4   11    6      0.026
   7    4   11   23    179.974
   7    4   11   24    179.974
  10    4   11    6      0.026
  10    4   11   23    179.974
  10    4   11   24    179.974
  10    5    8    3      0.026
  10    5    8   17    179.974
  10    5    8   18    179.974
  12    5    8    3    179.974
  12    5    8   17      0.026
  12    5    8   18      0.026
  14    5    8    3      0.026
  14    5    8   17    179.974
  14    5    8   18    179.974
   8    5   10    4      0.026
   8    5   10   21    179.974
   8    5   10   22    179.974
  12    5   10    4    179.974
  12    5   10   21      0.026
  12    5   10   22      0.026
  14    5   10    4    179.974
  14    5   10   21      0.026
  14    5   10   22      0.026
   8    5   12    6    179.974
   8    5   12   25      0.026
   8    5   12   26    179.974
  10    5   12    6      0.026
  10    5   12   25    179.974
  10    5   12   26      0.026
  14    5   12    6      0.026
  14    5   12   25    179.974
  14    5   12   26      0.026
  11    6    9    3      0.026
  11    6    9   19    179.974
  11    6    9   20    179.974
  12    6    9    3    179.974
  12    6    9   19      0.026
  12    6    9   20      0.026
  13    6    9    3    179.974
  13    6    9   19      0.026
  13    6    9   20      0.026
   9    6   11    4      0.026
   9    6   11   23    179.974
   9    6   11   24    179.974
  12    6   11    4    179.974
  12    6   11   23      0.026
  12    6   11   24      0.026
  13    6   11    4    179.974
  13    6   11   23      0.026
  13    6   11   24      0.026
   9    6   12    5      0.026
   9    6   12   25      0.026
   9    6   12   26    179.974
  11    6   12    5    179.974
  11    6   12   25    179.974
  11    6   12   26      0.026
  13    6   12    5    179.974
  13    6   12   25    179.974
  13    6   12   26      0.026


CHIRAL ATOMS
  13    6   12   26      0.026
  13    6   12   26      0.026
  13    6   12   26      0.026
  13    6   12   26      0.026