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2,3-dimethylbut-1-ene
2,3-dimethylbut-1-ene ID: AN-45951
CAS:563-78-0
Supplier:AN PharmaTech Co Ltd

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SMILES:C(C(=C)C)(C)C	11249
FORMULA: C6H12
MASS: 84.1595
EXACT MASS: 84.0939004
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   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 
   C   6    1.7320     1.0000     2.0000     2.6457     1.7321     0.0000 
   H   7    0.6200     0.8743     0.8743     1.6200     1.8397     1.2346 
   H   8    1.1766     2.1114     1.5200     0.6200     2.5559     2.9083 
   H   9    1.6200     2.2901     2.2901     0.6200     2.3716     3.2380 
   H  10    1.1766     1.5200     2.1114     0.6200     1.4956     2.5121 
   H  11    1.1766     1.5200     0.6200     2.1114     2.5121     1.4955 
   H  12    1.6199     2.2900     0.6200     2.2900     3.2380     2.3715 
   H  13    1.1766     2.1114     0.6200     1.5200     2.9083     2.5557 
   H  14    1.5201     1.1766     2.5121     1.4956     0.6200     2.1114 
   H  15    2.2901     1.6200     3.2380     2.3716     0.6200     2.2901 
   H  16    2.1115     1.1767     2.9083     2.5558     0.6200     1.5201 
   H  17    2.2901     1.4158     2.6200     3.1408     1.8397     0.6201 
   H  18    1.8397     1.4158     1.7732     2.8292     2.2901     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    1.7346     0.0000 
   H   9    2.2400     0.8768     0.0000 
   H  10    1.7346     1.2400     0.8768     0.0000 
   H  11    0.6949     2.0379     2.7145     2.3520     0.0000 
   H  12    1.4157     1.9721     2.8059     2.7144     0.8768     0.0000 
   H  13    1.3470     1.1121     1.9721     2.0379     1.2399     0.8768 
   H  14    1.8332     2.0940     1.7876     0.9262     2.5278     3.1297 
   H  15    2.4522     2.9703     2.6200     1.7875     3.1297     3.8389 
   H  16    2.0438     3.0739     2.9703     2.0939     2.6458     3.4558 
   H  17    1.8397     3.4625     3.7058     2.9171     2.1060     2.9788 
   H  18    1.2347     2.9660     3.4458     2.8250     1.1752     2.0000 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.6458     0.0000 
   H  15    3.4558     0.8768     0.0000 
   H  16    3.2689     1.2399     0.8768     0.0000 
   H  17    3.1721     2.3470     2.2901     1.4245     0.0000 
   H  18    2.3825     2.5889     2.8736     2.1343     1.0739     0.0000 




ATOMIC CHARGES
   C   1   -0.0260773442
   C   2   -0.0771290179
   C   3   -0.0589713057
   C   4   -0.0589713057
   C   5   -0.0437950483
   C   6   -0.0994639963
   H   7    0.0340080128
   H   8    0.0235353124
   H   9    0.0235353124
   H  10    0.0235353124
   H  11    0.0235353124
   H  12    0.0235353124
   H  13    0.0235353124
   H  14    0.0274360156
   H  15    0.0274360156
   H  16    0.0274360156
   H  17    0.0534400417
   H  18    0.0534400417


BOND ANGLES
   2    1    3   C2   C3   C3    119.999
   2    1    4   C2   C3   C3    120.001
   2    1    7   C2   C3   HC     59.999
   3    1    4   C3   C3   C3    120.001
   3    1    7   C3   C3   HC     59.999
   4    1    7   C3   C3   HC    179.974
   1    2    5   C3   C2   C3    120.001
   1    2    6   C3   C2   C2    120.001
   5    2    6   C3   C2   C2    119.998
   1    3   11   C3   C3   HC     89.999
   1    3   12   C3   C3   HC    179.974
   1    3   13   C3   C3   HC     90.001
  11    3   12   HC   C3   HC     90.000
  11    3   13   HC   C3   HC    179.974
  12    3   13   HC   C3   HC     90.000
   1    4    8   C3   C3   HC     90.000
   1    4    9   C3   C3   HC    179.974
   1    4   10   C3   C3   HC     90.000
   8    4    9   HC   C3   HC     90.000
   8    4   10   HC   C3   HC    179.974
   9    4   10   HC   C3   HC     90.000
   2    5   14   C2   C3   HC     89.996
   2    5   15   C2   C3   HC    179.974
   2    5   16   C2   C3   HC     90.004
  14    5   15   HC   C3   HC     90.000
  14    5   16   HC   C3   HC    179.974
  15    5   16   HC   C3   HC     90.000
   2    6   17   C2   C2   HC    119.997
   2    6   18   C2   C2   HC    120.002
  17    6   18   HC   C2   HC    120.001


TORSION ANGLES
   3    1    2    5    179.974
   3    1    2    6      0.026
   4    1    2    5      0.026
   4    1    2    6    179.974
   7    1    2    5    179.974
   7    1    2    6      0.026
   2    1    3   11      0.026
   2    1    3   12      0.026
   2    1    3   13    179.974
   4    1    3   11    179.974
   4    1    3   12    179.974
   4    1    3   13      0.026
   7    1    3   11      0.026
   7    1    3   12      0.026
   7    1    3   13    179.974
   2    1    4    8    179.974
   2    1    4    9    180.000
   2    1    4   10      0.026
   3    1    4    8      0.026
   3    1    4    9    180.000
   3    1    4   10    179.974
   7    1    4    8    180.000
   7    1    4    9    180.000
   7    1    4   10    180.000
   1    2    5   14      0.026
   1    2    5   15      0.026
   1    2    5   16    179.974
   6    2    5   14    179.974
   6    2    5   15    179.974
   6    2    5   16      0.026
   1    2    6   17    179.974
   1    2    6   18      0.026
   5    2    6   17      0.026
   5    2    6   18    179.974