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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/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.1876   3.1876 0.0000 0.0000
C2 0.0000 0.0000 2.0381   2.0381 0.0000 0.0000
C3 0.0000 0.0000 0.5984   0.5984 0.0000 0.0000
C4 0.0000 1.2084 -0.0909   -0.0909 1.2084 0.0000
C5 0.0000 -1.2084 -0.0909   -0.0909 -1.2084 0.0000
C6 0.0000 1.2027 -1.4744   -1.4744 1.2027 0.0000
C7 0.0000 -1.2027 -1.4744   -1.4744 -1.2027 0.0000
C8 0.0000 0.0000 -2.1651   -2.1651 0.0000 0.0000
H9 0.0000 2.1374 0.4565   0.4565 2.1374 0.0000
H10 0.0000 -2.1374 0.4565   0.4565 -2.1374 0.0000
H11 0.0000 2.1370 -2.0134   -2.0134 2.1370 0.0000
H12 0.0000 -2.1370 -2.0134   -2.0134 -2.1370 0.0000
H13 0.0000 0.0000 -3.2441   -3.2441 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.1496 2.5892 3.4941 3.4941 4.8147 4.8147 5.3528 3.4681 3.4681 5.6229 5.6229 6.4318
C2 1.1496 1.4397 2.4480 2.4480 3.7127 3.7127 4.2032 2.6590 2.6590 4.5805 4.5805 5.2822
C3 2.5892 1.4397 1.3912 1.3912 2.3965 2.3965 2.7635 2.1422 2.1422 3.3746 3.3746 3.8425
C4 3.4941 2.4480 1.3912 2.4169 1.3836 2.7799 2.4006 1.0783 3.3904 2.1350 3.8585 3.3769
C5 3.4941 2.4480 1.3912 2.4169 2.7799 1.3836 2.4006 3.3904 1.0783 3.8585 2.1350 3.3769
C6 4.8147 3.7127 2.3965 1.3836 2.7799 2.4054 1.3869 2.1453 3.8581 1.0786 3.3829 2.1397
C7 4.8147 3.7127 2.3965 2.7799 1.3836 2.4054 1.3869 3.8581 2.1453 3.3829 1.0786 2.1397
C8 5.3528 4.2032 2.7635 2.4006 2.4006 1.3869 1.3869 3.3825 3.3825 2.1424 2.1424 1.0790
H9 3.4681 2.6590 2.1422 1.0783 3.3904 2.1453 3.8581 3.3825 4.2749 2.4699 4.9367 4.2735
H10 3.4681 2.6590 2.1422 3.3904 1.0783 3.8581 2.1453 3.3825 4.2749 4.9367 2.4699 4.2735
H11 5.6229 4.5805 3.3746 2.1350 3.8585 1.0786 3.3829 2.1424 2.4699 4.9367 4.2739 2.4660
H12 5.6229 4.5805 3.3746 3.8585 2.1350 3.3829 1.0786 2.1424 4.9367 2.4699 4.2739 2.4660
H13 6.4318 5.2822 3.8425 3.3769 3.3769 2.1397 2.1397 1.0790 4.2735 4.2735 2.4660 2.4660
Maximum atom distance is 6.4318Å 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 119.699
C2 C3 C5 119.699 C3 C4 C6 119.461
C3 C5 C7 119.461 C4 C3 C5 120.602
C4 C6 C8 120.106 C5 C7 C8 120.106
C6 C8 C7 120.263
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H9 119.796 C3 C5 H10 119.796
C4 C6 H11 119.742 C5 C7 H12 119.742
C6 C4 H9 120.743 C6 C8 H13 119.869
C7 C5 H10 120.743 C7 C8 H13 119.869
C8 C6 H11 120.152 C8 C7 H12 120.152

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