return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H5CN (phenyl cyanide) 1A1 C2V

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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.2081   3.2081 0.0000 0.0000
C2 0.0000 0.0000 2.0438   2.0438 0.0000 0.0000
C3 0.0000 0.0000 0.6093   0.6093 0.0000 0.0000
C4 0.0000 1.2168 -0.0909   -0.0909 1.2168 0.0000
C5 0.0000 -1.2168 -0.0909   -0.0909 -1.2168 0.0000
C6 0.0000 1.2102 -1.4833   -1.4833 1.2102 0.0000
C7 0.0000 -1.2102 -1.4833   -1.4833 -1.2102 0.0000
C8 0.0000 0.0000 -2.1800   -2.1800 0.0000 0.0000
H9 0.0000 2.1572 0.4624   0.4624 2.1572 0.0000
H10 0.0000 -2.1572 0.4624   0.4624 -2.1572 0.0000
H11 0.0000 2.1565 -2.0283   -2.0283 2.1565 0.0000
H12 0.0000 -2.1565 -2.0283   -2.0283 -2.1565 0.0000
H13 0.0000 0.0000 -3.2723   -3.2723 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.1642 2.5988 3.5162 3.5162 4.8450 4.8450 5.3881 3.4917 3.4917 5.6630 5.6630 6.4804
C2 1.1642 1.4346 2.4572 2.4572 3.7290 3.7290 4.2238 2.6748 2.6748 4.6079 4.6079 5.3161
C3 2.5988 1.4346 1.4039 1.4039 2.4174 2.4174 2.7893 2.1622 2.1622 3.4069 3.4069 3.8816
C4 3.5162 2.4572 1.4039 2.4336 1.3925 2.7981 2.4177 1.0911 3.4191 2.1533 3.8901 3.4062
C5 3.5162 2.4572 1.4039 2.4336 2.7981 1.3925 2.4177 3.4191 1.0911 3.8901 2.1533 3.4062
C6 4.8450 3.7290 2.4174 1.3925 2.7981 2.4205 1.3964 2.1640 3.8892 1.0919 3.4105 2.1599
C7 4.8450 3.7290 2.4174 2.7981 1.3925 2.4205 1.3964 3.8892 2.1640 3.4105 1.0919 2.1599
C8 5.3881 4.2238 2.7893 2.4177 2.4177 1.3964 1.3964 3.4112 3.4112 2.1618 2.1618 1.0923
H9 3.4917 2.6748 2.1622 1.0911 3.4191 2.1640 3.8892 3.4112 4.3144 2.4907 4.9811 4.3130
H10 3.4917 2.6748 2.1622 3.4191 1.0911 3.8892 2.1640 3.4112 4.3144 4.9811 2.4907 4.3130
H11 5.6630 4.6079 3.4069 2.1533 3.8901 1.0919 3.4105 2.1618 2.4907 4.9811 4.3130 2.4896
H12 5.6630 4.6079 3.4069 3.8901 2.1533 3.4105 1.0919 2.1618 4.9811 2.4907 4.3130 2.4896
H13 6.4804 5.3161 3.8816 3.4062 3.4062 2.1599 2.1599 1.0923 4.3130 4.3130 2.4896 2.4896
Maximum atom distance is 6.4804Å 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 119.916
C2 C3 C5 119.916 C3 C4 C6 119.645
C3 C5 C7 119.645 C4 C3 C5 120.168
C4 C6 C8 120.197 C5 C7 C8 120.197
C6 C8 C7 120.147
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H9 119.614 C3 C5 H10 119.614
C4 C6 H11 119.669 C5 C7 H12 119.669
C6 C4 H9 120.741 C6 C8 H13 119.926
C7 C5 H10 120.741 C7 C8 H13 119.926
C8 C6 H11 120.135 C8 C7 H12 120.135

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