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1,7-Octadiyne
1,7-Octadiyne ID: API-42675
CAS:871-84-1
Supplier:APIchem

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SMILES:C(CCC#C)CC#C	ChemMol.com
FORMULA: C8H10
MASS: 106.1650
EXACT MASS: 106.0782503
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     1.7320     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     1.7321     3.4641     1.0000     4.3589     0.0000 
   C   7    2.6458     3.6055     2.0000     4.3590     1.0001     5.2915 
   C   8    3.6055     2.6458     4.3589     2.0000     5.2915     1.0000 
   H   9    1.5968     0.6200     2.1829     1.0812     3.1512     1.4155 
   H  10    1.0812     0.6199     1.4155     1.5968     2.4059     2.1829 
   H  11    0.6199     1.5967     1.0812     2.1829     1.4155     3.1512 
   H  12    0.6199     1.0812     1.5967     1.4156     2.1828     2.4060 
   H  13    1.0812     1.4155     0.6199     2.4060     1.5967     3.1022 
   H  14    1.5967     2.1828     0.6199     3.1512     1.0812     3.8917 
   H  15    1.4155     1.0812     2.4059     0.6200     3.1021     1.5968 
   H  16    2.1829     1.5968     3.1512     0.6199     3.8917     1.0812 
   H  17    3.2380     4.2100     2.6200     4.9340     1.6200     5.8809 
   H  18    4.2100     3.2380     4.9339     2.6199     5.8808     1.6199 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    6.2450     0.0000 
   H   9    4.1347     2.1996     0.0000 
   H  10    3.4019     2.9967     0.7971     0.0000 
   H  11    2.1997     4.1346     2.2063     1.6887     0.0000 
   H  12    2.9967     3.4019     1.6888     1.4514     0.7970     0.0000 
   H  13    2.5913     3.9317     1.7321     0.9350     1.4514     1.6887 
   H  14    1.9884     4.7287     2.5291     1.7320     1.6887     2.2062 
   H  15    3.9317     2.5913     1.4514     1.6887     1.7320     0.9350 
   H  16    4.7288     1.9884     1.6887     2.2063     2.5291     1.7321 
   H  17    0.6200     6.8428     4.7479     4.0204     2.7569     3.5494 
   H  18    6.8428     0.6200     2.7568     3.5494     4.7478     4.0204 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    2.3120     2.9752     0.0000 
   H  16    2.9752     3.6917     0.7971     0.0000 
   H  17    3.2096     2.5855     4.4810     5.2763     0.0000 
   H  18    4.4810     5.2762     3.2096     2.5854     7.4443     0.0000 




ATOMIC CHARGES
   C   1   -0.0413278964
   C   2   -0.0413278964
   C   3    0.0089128640
   C   4    0.0089128640
   C   5   -0.1055729446
   C   6   -0.1055729446
   C   7   -0.1191725778
   C   8   -0.1191725778
   H   9    0.0274547766
   H  10    0.0274547766
   H  11    0.0274547766
   H  12    0.0274547766
   H  13    0.0397284319
   H  14    0.0397284319
   H  15    0.0397284319
   H  16    0.0397284319
   H  17    0.1227941378
   H  18    0.1227941378


BOND ANGLES
   2    1    3   C3   C3   C3    119.999
   2    1   11   C3   C3   HC    160.002
   2    1   12   C3   C3   HC     80.000
   3    1   11   C3   C3   HC     80.000
   3    1   12   C3   C3   HC    160.002
  11    1   12   HC   C3   HC     80.002
   1    2    4   C3   C3   C3    120.001
   1    2    9   C3   C3   HC    160.009
   1    2   10   C3   C3   HC     80.000
   4    2    9   C3   C3   HC     79.990
   4    2   10   C3   C3   HC    159.999
   9    2   10   HC   C3   HC     80.009
   1    3    5   C3   C3   C1    119.999
   1    3   13   C3   C3   HC     80.000
   1    3   14   C3   C3   HC    160.002
   5    3   13   C1   C3   HC    160.002
   5    3   14   C1   C3   HC     80.000
  13    3   14   HC   C3   HC     80.002
   2    4    6   C3   C3   C1    120.001
   2    4   15   C3   C3   HC     79.990
   2    4   16   C3   C3   HC    159.999
   6    4   15   C1   C3   HC    160.009
   6    4   16   C1   C3   HC     80.000
  15    4   16   HC   C3   HC     80.009
   3    5    7   C3   C1   C1    179.974
   4    6    8   C3   C1   C1    179.974
   5    7   17   C1   C1   HC    179.974
   6    8   18   C1   C1   HC    179.974


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