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Geometry for GeSe (phenyl cyanide) 1A1 C2V

1910171554
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H INChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.3295   3.3295 0.0000 0.0000
C2 0.0000 0.0000 2.0999   2.0999 0.0000 0.0000
C3 0.0000 0.0000 0.6205   0.6205 0.0000 0.0000
C4 0.0000 1.2580 -0.0941   -0.0941 1.2580 0.0000
C5 0.0000 -1.2580 -0.0941   -0.0941 -1.2580 0.0000
C6 0.0000 1.2489 -1.5326   -1.5326 1.2489 0.0000
C7 0.0000 -1.2489 -1.5326   -1.5326 -1.2489 0.0000
C8 0.0000 0.0000 -2.2534   -2.2534 0.0000 0.0000
H9 0.0000 2.2038 0.4644   0.4644 2.2038 0.0000
H10 0.0000 -2.2038 0.4644   0.4644 -2.2038 0.0000
H11 0.0000 2.2022 -2.0817   -2.0817 2.2022 0.0000
H12 0.0000 -2.2022 -2.0817   -2.0817 -2.2022 0.0000
H13 0.0000 0.0000 -3.3537   -3.3537 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.2296 2.7090 3.6474 3.6474 5.0199 5.0199 5.5829 3.6146 3.6146 5.8421 5.8421 6.6831
C2 1.2296 1.4794 2.5291 2.5291 3.8412 3.8412 4.3534 2.7444 2.7444 4.7260 4.7260 5.4536
C3 2.7090 1.4794 1.4468 1.4468 2.4890 2.4890 2.8739 2.2093 2.2093 3.4859 3.4859 3.9742
C4 3.6474 2.5291 1.4468 2.5160 1.4385 2.8903 2.4991 1.0984 3.5065 2.2004 3.9904 3.4939
C5 3.6474 2.5291 1.4468 2.5160 2.8903 1.4385 2.4991 3.5065 1.0984 3.9904 2.2004 3.4939
C6 5.0199 3.8412 2.4890 1.4385 2.8903 2.4977 1.4420 2.2135 3.9885 1.1001 3.4944 2.2082
C7 5.0199 3.8412 2.4890 2.8903 1.4385 2.4977 1.4420 3.9885 2.2135 3.4944 1.1001 2.2082
C8 5.5829 4.3534 2.8739 2.4991 2.4991 1.4420 1.4420 3.4990 3.4990 2.2088 2.2088 1.1002
H9 3.6146 2.7444 2.2093 1.0984 3.5065 2.2135 3.9885 3.4990 4.4075 2.5461 5.0887 4.4084
H10 3.6146 2.7444 2.2093 3.5065 1.0984 3.9885 2.2135 3.4990 4.4075 5.0887 2.5461 4.4084
H11 5.8421 4.7260 3.4859 2.2004 3.9904 1.1001 3.4944 2.2088 2.5461 5.0887 4.4043 2.5431
H12 5.8421 4.7260 3.4859 3.9904 2.2004 3.4944 1.1001 2.2088 5.0887 2.5461 4.4043 2.5431
H13 6.6831 5.4536 3.9742 3.4939 3.4939 2.2082 2.2082 1.1002 4.4084 4.4084 2.5431 2.5431
Maximum atom distance is 6.6831Å between atoms N1 and H13.
picture of phenyl cyanide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 180.000 C2 C3 C4 119.598
C2 C3 C5 119.598 C3 C4 C6 119.234
C3 C5 C7 119.234 C4 C3 C5 120.803
C4 C6 C8 120.359 C5 C7 C8 120.359
C6 C8 C7 120.011
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H9 119.837 C3 C5 H10 119.837
C4 C6 H11 119.577 C5 C7 H12 119.577
C6 C4 H9 120.929 C6 C8 H13 119.995
C7 C5 H10 120.929 C7 C8 H13 119.995
C8 C6 H11 120.063 C8 C7 H12 120.063

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.