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2-methylbutane
2-methylbutane ID: AN-23959
CAS:78-78-4
Supplier:AN PharmaTech Co Ltd

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SMILES:C(CC)(C)C	6556
FORMULA: C5H12
MASS: 72.1488
EXACT MASS: 72.0939004
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.0000     1.7320     1.7320     0.0000 
   C   5    1.7321     1.0001     2.6458     2.0000     0.0000 
   H   6    0.6200     0.8743     0.8743     1.6200     1.8397     0.0000 
   H   7    1.5968     0.6201     2.1829     2.3452     1.0813     1.3135 
   H   8    1.0813     0.6200     1.4156     2.0296     1.5968     0.5870 
   H   9    1.1766     2.1114     1.5200     0.6200     2.5559     1.7346 
   H  10    1.6200     2.2901     2.2901     0.6200     2.3716     2.2400 
   H  11    1.1766     1.5200     2.1114     0.6200     1.4956     1.7346 
   H  12    1.1766     1.5200     0.6200     2.1114     2.5121     0.6949 
   H  13    1.6199     2.2900     0.6200     2.2900     3.2380     1.4157 
   H  14    1.1766     2.1114     0.6200     1.5200     2.9083     1.3470 
   H  15    1.5201     1.1766     2.5121     1.4956     0.6200     1.8332 
   H  16    2.2901     1.6200     3.2380     2.3716     0.6200     2.4522 
   H  17    2.1115     1.1767     2.9083     2.5558     0.6200     2.0438 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    2.7299     2.2546     0.0000 
   H  10    2.8867     2.6368     0.8768     0.0000 
   H  11    2.0775     1.9809     1.2400     0.8768     0.0000 
   H  12    1.8217     1.0254     2.0379     2.7145     2.3520     0.0000 
   H  13    2.6726     1.8777     1.9721     2.8059     2.7144     0.8768 
   H  14    2.6421     1.9300     1.1121     1.9721     2.0379     1.2399 
   H  15    1.5201     1.7880     2.0940     1.7876     0.9262     2.5278 
   H  16    1.6310     2.2128     2.9703     2.6200     1.7875     3.1297 
   H  17    0.8924     1.6344     3.0739     2.9703     2.0939     2.6458 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.1297     2.6458     0.0000 
   H  16    3.8389     3.4558     0.8768     0.0000 
   H  17    3.4558     3.2689     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   C   1   -0.0469694546
   C   2   -0.0535619546
   C   3   -0.0626734723
   C   4   -0.0626734723
   C   5   -0.0650428301
   H   6    0.0295399156
   H   7    0.0265126628
   H   8    0.0265126628
   H   9    0.0232331303
   H  10    0.0232331303
   H  11    0.0232331303
   H  12    0.0232331303
   H  13    0.0232331303
   H  14    0.0232331303
   H  15    0.0229857202
   H  16    0.0229857202
   H  17    0.0229857202


BOND ANGLES
   2    1    3   C3   C3   C3    119.999
   2    1    4   C3   C3   C3    120.001
   2    1    6   C3   C3   HC     59.999
   3    1    4   C3   C3   C3    120.001
   3    1    6   C3   C3   HC     59.999
   4    1    6   C3   C3   HC    179.974
   1    2    5   C3   C3   C3    120.001
   1    2    7   C3   C3   HC    160.003
   1    2    8   C3   C3   HC     80.006
   5    2    7   C3   C3   HC     79.996
   5    2    8   C3   C3   HC    159.993
   7    2    8   HC   C3   HC     79.997
   1    3   12   C3   C3   HC     89.999
   1    3   13   C3   C3   HC    179.974
   1    3   14   C3   C3   HC     90.001
  12    3   13   HC   C3   HC     90.000
  12    3   14   HC   C3   HC    179.974
  13    3   14   HC   C3   HC     90.000
   1    4    9   C3   C3   HC     90.000
   1    4   10   C3   C3   HC    179.974
   1    4   11   C3   C3   HC     90.000
   9    4   10   HC   C3   HC     90.000
   9    4   11   HC   C3   HC    179.974
  10    4   11   HC   C3   HC     90.000
   2    5   15   C3   C3   HC     89.996
   2    5   16   C3   C3   HC    179.974
   2    5   17   C3   C3   HC     90.004
  15    5   16   HC   C3   HC     90.000
  15    5   17   HC   C3   HC    179.974
  16    5   17   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2    5    179.974
   3    1    2    7      0.026
   3    1    2    8      0.026
   4    1    2    5      0.026
   4    1    2    7    179.974
   4    1    2    8    179.974
   6    1    2    5    179.974
   6    1    2    7      0.026
   6    1    2    8      0.026
   2    1    3   12      0.026
   2    1    3   13      0.026
   2    1    3   14    179.974
   4    1    3   12    179.974
   4    1    3   13    179.974
   4    1    3   14      0.026
   6    1    3   12      0.026
   6    1    3   13      0.026
   6    1    3   14    179.974
   2    1    4    9    179.974
   2    1    4   10    180.000
   2    1    4   11      0.026
   3    1    4    9      0.026
   3    1    4   10    180.000
   3    1    4   11    179.974
   6    1    4    9    180.000
   6    1    4   10    180.000
   6    1    4   11    180.000
   1    2    5   15      0.026
   1    2    5   16      0.026
   1    2    5   17    179.974
   7    2    5   15    179.974
   7    2    5   16    179.974
   7    2    5   17      0.026
   8    2    5   15    179.974
   8    2    5   16    179.974
   8    2    5   17      0.026