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3,3-Dimethyl-1-butyne
3,3-Dimethyl-1-butyne ID: API-42790
CAS:917-92-0
Supplier:APIchem

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SMILES:C(C)(C)(C)C#C	ChemMol.com
FORMULA: C6H10
MASS: 82.1436
EXACT MASS: 82.0782503
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     1.4142     0.0000 
   C   4    1.0000     1.4142     2.0000     0.0000 
   C   5    1.0000     2.0000     1.4142     1.4142     0.0000 
   C   6    2.0000     3.0000     2.2361     2.2361     1.0001     0.0000 
   H   7    1.1766     0.6200     1.0698     1.9037     2.0939     3.0634 
   H   8    1.6199     0.6200     1.9037     1.9037     2.6199     3.6200 
   H   9    1.1766     0.6200     1.9037     1.0697     2.0938     3.0634 
   H  10    1.1766     1.9038     0.6201     2.0938     1.0697     1.7042 
   H  11    1.6200     1.9038     0.6201     2.6200     1.9038     2.5738 
   H  12    1.1766     1.0697     0.6200     2.0938     1.9037     2.8044 
   H  13    1.1766     1.0698     2.0939     0.6200     1.9037     2.8043 
   H  14    1.6199     1.9037     2.6199     0.6200     1.9037     2.5738 
   H  15    1.1766     1.9038     2.0939     0.6201     1.0698     1.7042 
   H  16    2.6200     3.6200     2.8044     2.8043     1.6200     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2399     0.8768     0.0000 
   H  10    1.6640     2.4531     2.2910     0.0000 
   H  11    1.4143     2.2910     2.4531     0.8769     0.0000 
   H  12    0.5374     1.4142     1.6639     1.2400     0.8769     0.0000 
   H  13    1.6639     1.4142     0.5374     2.3532     2.6924     2.0000 
   H  14    2.4530     2.2910     1.4142     2.6923     3.2400     2.6923 
   H  15    2.2910     2.4531     1.6640     2.0000     2.6924     2.3532 
   H  16    3.6727     4.2400     3.6727     2.2360     3.0804     3.3908 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2400     0.8768     0.0000 
   H  16    3.3908     3.0803     2.2360     0.0000 



ATOMIC CHARGES
   C   1    0.0233007709
   C   2   -0.0491253702
   C   3   -0.0491253702
   C   4   -0.0491253702
   C   5   -0.0996584465
   C   6   -0.1186432709
   H   7    0.0243961308
   H   8    0.0243961308
   H   9    0.0243961308
   H  10    0.0243961308
   H  11    0.0243961308
   H  12    0.0243961308
   H  13    0.0243961308
   H  14    0.0243961308
   H  15    0.0243961308
   H  16    0.1228118799


BOND ANGLES
   2    1    3   C3   C3   C3     90.000
   2    1    4   C3   C3   C3     90.000
   2    1    5   C3   C3   C1    179.974
   3    1    4   C3   C3   C3    179.974
   3    1    5   C3   C3   C1     90.000
   4    1    5   C3   C3   C1     90.000
   1    2    7   C3   C3   HC     90.001
   1    2    8   C3   C3   HC    179.974
   1    2    9   C3   C3   HC     89.999
   7    2    8   HC   C3   HC     90.000
   7    2    9   HC   C3   HC    179.974
   8    2    9   HC   C3   HC     90.000
   1    3   10   C3   C3   HC     89.996
   1    3   11   C3   C3   HC    179.974
   1    3   12   C3   C3   HC     89.999
  10    3   11   HC   C3   HC     90.000
  10    3   12   HC   C3   HC    179.974
  11    3   12   HC   C3   HC     90.005
   1    4   13   C3   C3   HC     90.001
   1    4   14   C3   C3   HC    179.974
   1    4   15   C3   C3   HC     90.004
  13    4   14   HC   C3   HC     90.000
  13    4   15   HC   C3   HC    179.974
  14    4   15   HC   C3   HC     89.995
   1    5    6   C3   C1   C1    179.974
   5    6   16   C1   C1   HC    179.974


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