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1,6-Heptadiyne
1,6-Heptadiyne ID: API-45656
CAS:2396-63-6
Supplier:APIchem

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SMILES:C(CC#C)CC#C	ChemMol.com
FORMULA: C7H8
MASS: 92.1384
EXACT MASS: 92.0626003
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    1.7321     1.0001     2.6458     0.0000 
   C   5    1.7320     2.6457     1.0000     3.4641     0.0000 
   C   6    2.6458     2.0000     3.6055     1.0000     4.3589     0.0000 
   C   7    2.6458     3.6055     2.0000     4.3590     1.0001     5.1962 
   H   8    0.6199     1.5967     1.0812     2.1829     1.4155     2.9967 
   H   9    0.6199     1.0812     1.5967     1.4156     2.1828     2.1997 
   H  10    1.5968     0.6201     2.1829     1.0813     3.1512     1.9884 
   H  11    1.0813     0.6200     1.4156     1.5968     2.4059     2.5913 
   H  12    1.0813     1.4156     0.6200     2.4060     1.5967     3.4020 
   H  13    1.5967     2.1828     0.6200     3.1512     1.0813     4.1346 
   H  14    3.2380     2.6200     4.2100     1.6199     4.9339     0.6200 
   H  15    3.2380     4.2100     2.6200     4.9340     1.6200     5.7415 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.1997     0.0000 
   H   9    2.9967     0.7970     0.0000 
   H  10    4.1347     2.2064     1.6889     0.0000 
   H  11    3.4020     1.6888     1.4515     0.7971     0.0000 
   H  12    2.5913     1.4515     1.6888     1.7321     0.9350     0.0000 
   H  13    1.9885     1.6888     2.2063     2.5291     1.7320     0.7970 
   H  14    5.7415     3.5494     2.7569     2.5855     3.2096     4.0205 
   H  15    0.6200     2.7569     3.5494     4.7479     4.0205     3.2096 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    4.7478     0.0000 
   H  15    2.5855     6.2700     0.0000 



ATOMIC CHARGES
   C   1   -0.0313127567
   C   2    0.0097369649
   C   3    0.0097369649
   C   4   -0.1055440692
   C   5   -0.1055440692
   C   6   -0.1191722225
   C   7   -0.1191722225
   H   8    0.0283288330
   H   9    0.0283288330
   H  10    0.0397563665
   H  11    0.0397563665
   H  12    0.0397563665
   H  13    0.0397563665
   H  14    0.1227941392
   H  15    0.1227941392


BOND ANGLES
   2    1    3   C3   C3   C3    119.999
   2    1    8   C3   C3   HC    160.002
   2    1    9   C3   C3   HC     80.000
   3    1    8   C3   C3   HC     80.000
   3    1    9   C3   C3   HC    160.002
   8    1    9   HC   C3   HC     80.002
   1    2    4   C3   C3   C1    120.001
   1    2   10   C3   C3   HC    160.003
   1    2   11   C3   C3   HC     80.006
   4    2   10   C1   C3   HC     79.996
   4    2   11   C1   C3   HC    159.993
  10    2   11   HC   C3   HC     79.997
   1    3    5   C3   C3   C1    119.999
   1    3   12   C3   C3   HC     80.006
   1    3   13   C3   C3   HC    159.996
   5    3   12   C1   C3   HC    159.996
   5    3   13   C1   C3   HC     80.006
  12    3   13   HC   C3   HC     79.990
   2    4    6   C3   C1   C1    179.974
   3    5    7   C3   C1   C1    179.974
   4    6   14   C1   C1   HC    179.974
   5    7   15   C1   C1   HC    179.974


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