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1,4-Diethynylbenzene
1,4-Diethynylbenzene ID: API-42912
CAS:935-14-8
Supplier:APIchem

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SMILES:c1(ccc(cc1)C#C)C#C	ChemMol.com
FORMULA: C10H6
MASS: 126.1546
EXACT MASS: 126.0469502
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.7320     1.0000     1.0000     0.0000 
   C   5    1.0000     1.7320     1.7320     2.0000     0.0000 
   C   6    1.7320     1.0000     2.0000     1.7320     1.0000     0.0000 
   C   7    1.0000     3.0000     1.7320     2.6457     1.7320     2.6457 
   C   8    3.0000     1.0000     2.6457     1.7320     2.6457     1.7320 
   C   9    2.0000     4.0000     2.6457     3.6055     2.6457     3.6055 
   C  10    4.0000     2.0000     3.6055     2.6457     3.6055     2.6457 
   H  11    1.4158     2.2901     0.6201     1.4158     2.2901     2.6200 
   H  12    2.2901     1.4158     1.4158     0.6201     2.6200     2.2901 
   H  13    1.4157     2.2900     2.2900     2.6199     0.6200     1.4158 
   H  14    2.2900     1.4157     2.6199     2.2900     1.4158     0.6200 
   H  15    4.6200     2.6200     4.2100     3.2380     4.2100     3.2380 
   H  16    2.6200     4.6200     3.2380     4.2100     3.2380     4.2100 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.0000     0.0000 
   C   9    1.0000     5.0000     0.0000 
   C  10    5.0000     1.0000     6.0000     0.0000 
   H  11    1.8397     3.1408     2.6009     4.0601     0.0000 
   H  12    3.1408     1.8397     4.0601     2.6009     1.6200     0.0000 
   H  13    1.8396     3.1407     2.6008     4.0601     2.8059     3.2400 
   H  14    3.1407     1.8396     4.0601     2.6008     3.2400     2.8059 
   H  15    5.6200     1.6200     6.6200     0.6200     4.6469     3.1408 
   H  16    1.6200     5.6200     0.6200     6.6200     3.1408     4.6469 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    4.6468     3.1407     0.0000 
   H  16    3.1407     4.6468     7.2400     0.0000 



ATOMIC CHARGES
   C   1    0.0247534660
   C   2    0.0247534660
   C   3   -0.0451813469
   C   4   -0.0451813469
   C   5   -0.0451813469
   C   6   -0.0451813469
   C   7   -0.0696586143
   C   8   -0.0696586143
   C   9   -0.1139064432
   C  10   -0.1139064432
   H  11    0.0630084503
   H  12    0.0630084503
   H  13    0.0630084503
   H  14    0.0630084503
   H  15    0.1231573847
   H  16    0.1231573847


BOND ANGLES
   3    1    5  Car  Car  Car    119.999
   3    1    7  Car  Car   C1    120.001
   5    1    7  Car  Car   C1    120.001
   4    2    6  Car  Car  Car    119.999
   4    2    8  Car  Car   C1    120.001
   6    2    8  Car  Car   C1    120.001
   1    3    4  Car  Car  Car    120.001
   1    3   11  Car  Car   HC    120.002
   4    3   11  Car  Car   HC    119.997
   2    4    3  Car  Car  Car    120.001
   2    4   12  Car  Car   HC    120.002
   3    4   12  Car  Car   HC    119.997
   1    5    6  Car  Car  Car    120.001
   1    5   13  Car  Car   HC    119.998
   6    5   13  Car  Car   HC    120.002
   2    6    5  Car  Car  Car    120.001
   2    6   14  Car  Car   HC    119.998
   5    6   14  Car  Car   HC    120.002
   1    7    9  Car   C1   C1    179.974
   2    8   10  Car   C1   C1    179.974
   7    9   16   C1   C1   HC    179.974
   8   10   15   C1   C1   HC    179.974


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