Sign In Join Free

Products Information

3,3-Diphenylpropiononitrile
3,3-Diphenylpropiononitrile ID: API-45491
CAS:2286-54-6
Supplier:APIchem

Get a quote


SMILES:N#CCC(c1ccccc1)c1ccccc1	ChemMol.com
FORMULA: C15H13N
MASS: 207.2704
EXACT MASS: 207.1047994
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    3.6055     1.0000     0.0000 
   C   4    2.6457     1.0000     1.7320     0.0000 
   C   5    2.0000     1.0000     1.7320     1.7320     0.0000 
   C   6    4.3589     1.7320     1.0000     2.0000     2.6457     0.0000 
   C   7    2.0000     1.7320     2.6457     1.0000     2.0000     3.0000 
   C   8    4.0000     1.7320     1.0000     2.6457     2.0000     1.7320 
   C   9    3.6056     1.7321     2.0000     1.0001     2.6458     1.7321 
   C  10    5.2915     2.6457     1.7320     3.0000     3.4641     1.0000 
   C  11    2.6458     2.6458     3.4641     1.7321     3.0000     3.6056 
   C  12    5.0000     2.6457     1.7320     3.4641     3.0000     2.0000 
   C  13    4.0000     2.6458     3.0000     1.7321     3.4641     2.6458 
   C  14    5.5678     3.0000     2.0000     3.6055     3.6055     1.7320 
   C  15    3.6055     3.0000     3.6056     2.0000     3.6055     3.4641 
   C  16    1.0000     1.7320     2.6457     2.0000     1.0000     3.4641 
   H  17    2.0699     0.6200     1.6200     0.8743     0.8743     2.2901 
   H  18    1.9884     1.5968     2.1829     2.3451     0.6200     3.1512 
   H  19    2.5913     1.0812     1.4155     2.0294     0.6200     2.4059 
   H  20    4.3318     1.8397     1.4158     1.7733     2.8292     0.6201 
   H  21    1.3800     1.8397     2.8292     1.4158     1.7732     3.3533 
   H  22    3.7289     1.8396     1.4157     2.8291     1.7732     2.2900 
   H  23    4.0601     1.8397     1.7733     1.4158     2.8292     1.2347 
   H  24    5.7745     3.1408     2.2901     3.3533     4.0130     1.4158 
   H  25    2.6009     3.1408     4.0131     2.2901     3.3533     4.2101 
   H  26    5.3371     3.1407     2.2900     4.0130     3.3533     2.6199 
   H  27    4.6200     3.1408     3.3533     2.2901     4.0130     2.8292 
   H  28    6.1810     3.6200     2.6200     4.2100     4.2100     2.2901 
   H  29    4.0601     3.6200     4.2100     2.6200     4.2100     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.7321     3.0000     0.0000 
   C  10    4.0000     2.0000     2.6458     0.0000 
   C  11    1.0001     4.3589     2.0000     4.5826     0.0000 
   C  12    4.3589     1.0000     3.6056     1.7320     5.1962     0.0000 
   C  13    2.0000     4.0000     1.0000     3.4641     1.7320     4.5826 
   C  14    4.5826     1.7320     3.4641     1.0000     5.2915     1.0000 
   C  15    1.7321     4.5826     1.7320     4.3589     1.0000     5.2915 
   C  16    1.7320     3.0000     3.0000     4.3589     2.6458     4.0000 
   H  17    1.2346     2.2901     1.8397     3.2380     2.2146     3.2380 
   H  18    2.5068     2.1944     3.2657     3.8917     3.4977     3.1671 
   H  19    2.5067     1.4332     2.8113     3.1021     3.4977     2.4267 
   H  20    2.7431     2.2901     1.2347     1.4158     3.2069     2.6200 
   H  21    0.6200     3.5191     2.2901     4.3433     1.4158     4.4726 
   H  22    3.5191     0.6200     3.3533     2.6199     4.4726     1.4158 
   H  23    2.2901     2.7431     0.6200     2.0699     2.6200     3.2069 
   H  24    4.3433     2.6200     2.8292     0.6201     4.8212     2.2901 
   H  25    1.4158     4.8708     2.6200     5.1927     0.6200     5.7415 
   H  26    4.8707     1.4158     4.2100     2.2900     5.7415     0.6200 
   H  27    2.6200     4.3433     1.4157     3.5192     2.2900     4.8212 
   H  28    5.1927     2.2901     4.0131     1.4158     5.8809     1.4158 
   H  29    2.2901     5.1927     2.2900     4.8708     1.4157     5.8808 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    1.0000     5.1962     0.0000 
   C  16    3.6055     4.5826     3.4641     0.0000 
   H  17    2.6009     3.6200     2.7431     1.2346     0.0000 
   H  18    4.0761     3.8982     4.1713     1.0812     1.4767     0.0000 
   H  19    3.7220     3.1102     4.0023     1.5967     1.2868     0.7971 
   H  20    2.0699     2.2901     2.9435     3.5192     2.2901     3.3947 
   H  21    2.6200     4.8212     2.2901     1.2347     1.2347     2.1693 
   H  22    4.3433     2.2900     4.8212     2.7431     2.2900     1.7992 
   H  23    1.4158     2.9436     2.2901     3.3533     2.1302     3.4355 
   H  24    3.5191     1.4158     4.4726     4.8708     3.7058     4.4691 
   H  25    2.2901     5.8809     1.4158     2.8292     2.6458     3.7875 
   H  26    5.1927     1.4157     5.8808     4.3433     3.7058     3.4185 
   H  27    0.6200     4.4726     1.4158     4.2100     3.1644     4.6305 
   H  28    4.8708     0.6200     5.7415     5.1927     4.2400     4.4781 
   H  29    1.4158     5.7415     0.6200     4.0130     3.3533     4.7658 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.7169     0.0000 
   H  21    2.3584     3.1864     0.0000 
   H  22    1.1541     2.8059     3.4641     0.0000 
   H  23    2.8610     0.6582     2.8059     3.1864     0.0000 
   H  24    3.6870     1.6200     4.7432     3.2400     2.2146     0.0000 
   H  25    3.8988     3.8242     1.6200     4.9340     3.2400     5.4400 
   H  26    2.7467     3.2400     4.9340     1.6200     3.8242     2.8059 
   H  27    4.2218     2.2145     3.2400     4.7431     1.6199     3.4641 
   H  28    3.6980     2.8059     5.4400     2.8059     3.4641     1.6200 
   H  29    4.6186     3.4641     2.8059     5.4399     2.8059     4.9340 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    6.2700     0.0000 
   H  27    2.8059     5.4399     0.0000 
   H  28    6.4759     1.6199     4.9340     0.0000 
   H  29    1.6199     6.4759     1.6200     6.2700     0.0000 



ATOMIC CHARGES
   N   1   -0.1965378196
   C   2    0.0219489700
   C   3   -0.0390088545
   C   4   -0.0390088545
   C   5    0.0455782282
   C   6   -0.0579616414
   C   7   -0.0579616414
   C   8   -0.0579616414
   C   9   -0.0579616414
   C  10   -0.0614825106
   C  11   -0.0614825106
   C  12   -0.0614825106
   C  13   -0.0614825106
   C  14   -0.0617412434
   C  15   -0.0617412434
   C  16    0.0634373713
   H  17    0.0406961819
   H  18    0.0426896858
   H  19    0.0426896858
   H  20    0.0620477714
   H  21    0.0620477714
   H  22    0.0620477714
   H  23    0.0620477714
   H  24    0.0617666751
   H  25    0.0617666751
   H  26    0.0617666751
   H  27    0.0617666751
   H  28    0.0617583573
   H  29    0.0617583573


BOND ANGLES
   3    2    4  Car   C3  Car    120.001
   3    2    5  Car   C3   C3    120.001
   3    2   17  Car   C3   HC    179.974
   4    2    5  Car   C3   C3    119.999
   4    2   17  Car   C3   HC     59.999
   5    2   17   C3   C3   HC     59.999
   2    3    6   C3  Car  Car    120.001
   2    3    8   C3  Car  Car    120.001
   6    3    8  Car  Car  Car    119.999
   2    4    7   C3  Car  Car    120.001
   2    4    9   C3  Car  Car    120.001
   7    4    9  Car  Car  Car    119.998
   2    5   16   C3   C3   C1    120.001
   2    5   18   C3   C3   HC    160.002
   2    5   19   C3   C3   HC     79.995
  16    5   18   C1   C3   HC     79.997
  16    5   19   C1   C3   HC    160.004
  18    5   19   HC   C3   HC     80.007
   3    6   10  Car  Car  Car    120.001
   3    6   20  Car  Car   HC    120.002
  10    6   20  Car  Car   HC    119.997
   4    7   11  Car  Car  Car    119.998
   4    7   21  Car  Car   HC    120.002
  11    7   21  Car  Car   HC    120.000
   3    8   12  Car  Car  Car    120.001
   3    8   22  Car  Car   HC    119.998
  12    8   22  Car  Car   HC    120.002
   4    9   13  Car  Car  Car    120.001
   4    9   23  Car  Car   HC    119.998
  13    9   23  Car  Car   HC    120.001
   6   10   14  Car  Car  Car    120.001
   6   10   24  Car  Car   HC    119.997
  14   10   24  Car  Car   HC    120.002
   7   11   15  Car  Car  Car    120.001
   7   11   25  Car  Car   HC    119.998
  15   11   25  Car  Car   HC    120.001
   8   12   14  Car  Car  Car    120.001
   8   12   26  Car  Car   HC    120.002
  14   12   26  Car  Car   HC    119.998
   9   13   15  Car  Car  Car    120.001
   9   13   27  Car  Car   HC    119.998
  15   13   27  Car  Car   HC    120.002
  10   14   12  Car  Car  Car    119.999
  10   14   28  Car  Car   HC    120.001
  12   14   28  Car  Car   HC    120.001
  11   15   13  Car  Car  Car    120.001
  11   15   29  Car  Car   HC    119.998
  13   15   29  Car  Car   HC    120.002
   1   16    5   N1   C1   C3    179.974


TORSION ANGLES
   4    2    3    6      0.026
   4    2    3    8    179.974
   5    2    3    6    179.974
   5    2    3    8      0.026
  17    2    3    6    180.000
  17    2    3    8    180.000
   3    2    4    7    179.974
   3    2    4    9      0.026
   5    2    4    7      0.026
   5    2    4    9    179.974
  17    2    4    7      0.026
  17    2    4    9    179.974
   3    2    5   16    179.974
   3    2    5   18      0.026
   3    2    5   19      0.026
   4    2    5   16      0.026
   4    2    5   18    179.974
   4    2    5   19    179.974
  17    2    5   16      0.026
  17    2    5   18    179.974
  17    2    5   19    179.974
   2    3    6   10    179.974
   2    3    6   20      0.026
   8    3    6   10      0.026
   8    3    6   20    179.974
   2    3    8   12    179.974
   2    3    8   22      0.026
   6    3    8   12      0.026
   6    3    8   22    179.974
   2    4    7   11    179.974
   2    4    7   21      0.026
   9    4    7   11      0.026
   9    4    7   21    179.974
   2    4    9   13    179.974
   2    4    9   23      0.026
   7    4    9   13      0.026
   7    4    9   23    179.974
   2    5   16    1    180.000
  18    5   16    1    180.000
  19    5   16    1    180.000
   3    6   10   14      0.026
   3    6   10   24    179.974
  20    6   10   14    179.974
  20    6   10   24      0.026
   4    7   11   15      0.026
   4    7   11   25    179.974
  21    7   11   15    179.974
  21    7   11   25      0.026
   3    8   12   14      0.026
   3    8   12   26    179.974
  22    8   12   14    179.974
  22    8   12   26      0.026
   4    9   13   15      0.026
   4    9   13   27    179.974
  23    9   13   15    179.974
  23    9   13   27      0.026
   6   10   14   12      0.026
   6   10   14   28    179.974
  24   10   14   12    179.974
  24   10   14   28      0.026
   7   11   15   13      0.026
   7   11   15   29    179.974
  25   11   15   13    179.974
  25   11   15   29      0.026
   8   12   14   10      0.026
   8   12   14   28    179.974
  26   12   14   10    179.974
  26   12   14   28      0.026
   9   13   15   11      0.026
   9   13   15   29    179.974
  27   13   15   11    179.974
  27   13   15   29      0.026