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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

CID/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.1998   3.1998 0.0000 0.0000
C2 0.0000 0.0000 2.0437   2.0437 0.0000 0.0000
C3 0.0000 0.0000 0.6072   0.6072 0.0000 0.0000
C4 0.0000 1.2122 -0.0901   -0.0901 1.2122 0.0000
C5 0.0000 -1.2122 -0.0901   -0.0901 -1.2122 0.0000
C6 0.0000 1.2076 -1.4811   -1.4811 1.2076 0.0000
C7 0.0000 -1.2076 -1.4811   -1.4811 -1.2076 0.0000
C8 0.0000 0.0000 -2.1775   -2.1775 0.0000 0.0000
H9 0.0000 2.1440 0.4559   0.4559 2.1440 0.0000
H10 0.0000 -2.1440 0.4559   0.4559 -2.1440 0.0000
H11 0.0000 2.1434 -2.0194   -2.0194 2.1434 0.0000
H12 0.0000 -2.1434 -2.0194   -2.0194 -2.1434 0.0000
H13 0.0000 0.0000 -3.2574   -3.2574 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.1560 2.5926 3.5061 3.5061 4.8341 4.8341 5.3773 3.4821 3.4821 5.6421 5.6421 6.4571
C2 1.1560 1.4366 2.4541 2.4541 3.7260 3.7260 4.2212 2.6679 2.6679 4.5938 4.5938 5.3011
C3 2.5926 1.4366 1.3985 1.3985 2.4123 2.4123 2.7847 2.1493 2.1493 3.3901 3.3901 3.8646
C4 3.5061 2.4541 1.3985 2.4245 1.3910 2.7911 2.4139 1.0799 3.4003 2.1422 3.8707 3.3913
C5 3.5061 2.4541 1.3985 2.4245 2.7911 1.3910 2.4139 3.4003 1.0799 3.8707 2.1422 3.3913
C6 4.8341 3.7260 2.4123 1.3910 2.7911 2.4152 1.3940 2.1515 3.8710 1.0796 3.3940 2.1479
C7 4.8341 3.7260 2.4123 2.7911 1.3910 2.4152 1.3940 3.8710 2.1515 3.3940 1.0796 2.1479
C8 5.3773 4.2212 2.7847 2.4139 2.4139 1.3940 1.3940 3.3958 3.3958 2.1493 2.1493 1.0799
H9 3.4821 2.6679 2.1493 1.0799 3.4003 2.1515 3.8710 3.3958 4.2879 2.4753 4.9506 4.2878
H10 3.4821 2.6679 2.1493 3.4003 1.0799 3.8710 2.1515 3.3958 4.2879 4.9506 2.4753 4.2878
H11 5.6421 4.5938 3.3901 2.1422 3.8707 1.0796 3.3940 2.1493 2.4753 4.9506 4.2869 2.4753
H12 5.6421 4.5938 3.3901 3.8707 2.1422 3.3940 1.0796 2.1493 4.9506 2.4753 4.2869 2.4753
H13 6.4571 5.3011 3.8646 3.3913 3.3913 2.1479 2.1479 1.0799 4.2878 4.2878 2.4753 2.4753
Maximum atom distance is 6.4571Å 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 119.908
C2 C3 C5 119.908 C3 C4 C6 119.716
C3 C5 C7 119.716 C4 C3 C5 120.184
C4 C6 C8 120.163 C5 C7 C8 120.163
C6 C8 C7 120.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H9 119.721 C3 C5 H10 119.721
C4 C6 H11 119.713 C5 C7 H12 119.713
C6 C4 H9 120.563 C6 C8 H13 119.971
C7 C5 H10 120.563 C7 C8 H13 119.971
C8 C6 H11 120.124 C8 C7 H12 120.124

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