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

MP2/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.2079   3.2079 0.0000 0.0000
C2 0.0000 0.0000 2.0372   2.0372 0.0000 0.0000
C3 0.0000 0.0000 0.6053   0.6053 0.0000 0.0000
C4 0.0000 1.2141 -0.0902   -0.0902 1.2141 0.0000
C5 0.0000 -1.2141 -0.0902   -0.0902 -1.2141 0.0000
C6 0.0000 1.2072 -1.4813   -1.4813 1.2072 0.0000
C7 0.0000 -1.2072 -1.4813   -1.4813 -1.2072 0.0000
C8 0.0000 0.0000 -2.1779   -2.1779 0.0000 0.0000
H9 0.0000 2.1453 0.4577   0.4577 2.1453 0.0000
H10 0.0000 -2.1453 0.4577   0.4577 -2.1453 0.0000
H11 0.0000 2.1436 -2.0206   -2.0206 2.1436 0.0000
H12 0.0000 -2.1436 -2.0206   -2.0206 -2.1436 0.0000
H13 0.0000 0.0000 -3.2588   -3.2588 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.1707 2.6026 3.5145 3.5145 4.8421 4.8421 5.3859 3.4880 3.4880 5.6509 5.6509 6.4668
C2 1.1707 1.4318 2.4495 2.4495 3.7198 3.7198 4.2151 2.6641 2.6641 4.5892 4.5892 5.2960
C3 2.6026 1.4318 1.3993 1.3993 2.4107 2.4107 2.7833 2.1504 2.1504 3.3898 3.3898 3.8642
C4 3.5145 2.4495 1.3993 2.4283 1.3911 2.7925 2.4151 1.0804 3.4038 2.1425 3.8731 3.3933
C5 3.5145 2.4495 1.3993 2.4283 2.7925 1.3911 2.4151 3.4038 1.0804 3.8731 2.1425 3.3933
C6 4.8421 3.7198 2.4107 1.3911 2.7925 2.4144 1.3938 2.1540 3.8728 1.0806 3.3939 2.1487
C7 4.8421 3.7198 2.4107 2.7925 1.3911 2.4144 1.3938 3.8728 2.1540 3.3939 1.0806 2.1487
C8 5.3859 4.2151 2.7833 2.4151 2.4151 1.3938 1.3938 3.3984 3.3984 2.1493 2.1493 1.0809
H9 3.4880 2.6641 2.1504 1.0804 3.4038 2.1540 3.8728 3.3984 4.2906 2.4783 4.9534 4.2913
H10 3.4880 2.6641 2.1504 3.4038 1.0804 3.8728 2.1540 3.3984 4.2906 4.9534 2.4783 4.2913
H11 5.6509 4.5892 3.3898 2.1425 3.8731 1.0806 3.3939 2.1493 2.4783 4.9534 4.2871 2.4755
H12 5.6509 4.5892 3.3898 3.8731 2.1425 3.3939 1.0806 2.1493 4.9534 2.4783 4.2871 2.4755
H13 6.4668 5.2960 3.8642 3.3933 3.3933 2.1487 2.1487 1.0809 4.2913 4.2913 2.4755 2.4755
Maximum atom distance is 6.4668Å 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 119.808
C2 C3 C5 119.808 C3 C4 C6 119.521
C3 C5 C7 119.521 C4 C3 C5 120.385
C4 C6 C8 120.275 C5 C7 C8 120.275
C6 C8 C7 120.022
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 119.654 C5 C7 H12 119.654
C6 C4 H9 120.758 C6 C8 H13 119.989
C7 C5 H10 120.758 C7 C8 H13 119.989
C8 C6 H11 120.071 C8 C7 H12 120.071

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