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Geometry for C6H5 (phenyl) 2A1 C2V

1910171554
InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H INChIKey=CIUQDSCDWFSTQR-UHFFFAOYSA-N

LSDA/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3904   1.3904 0.0000 0.0000
C2 0.0000 1.2211 0.7701   0.7701 0.0000 1.2211
C3 0.0000 -1.2211 0.7701   0.7701 0.0000 -1.2211
C4 0.0000 1.2087 -0.6294   -0.6294 0.0000 1.2087
C5 0.0000 -1.2087 -0.6294   -0.6294 0.0000 -1.2087
C6 0.0000 0.0000 -1.3176   -1.3176 0.0000 0.0000
H7 0.0000 2.1683 1.3232   1.3232 0.0000 2.1683
H8 0.0000 -2.1683 1.3232   1.3232 0.0000 -2.1683
H9 0.0000 2.1582 -1.1791   -1.1791 0.0000 2.1582
H10 0.0000 -2.1582 -1.1791   -1.1791 0.0000 -2.1582
H11 0.0000 0.0000 -2.4133   -2.4133 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.3696 1.3696 2.3538 2.3538 2.7080 2.1694 2.1694 3.3556 3.3556 3.8037
C2 1.3696 2.4421 1.3996 2.8040 2.4186 1.0969 3.4342 2.1628 3.9012 3.4096
C3 1.3696 2.4421 2.8040 1.3996 2.4186 3.4342 1.0969 3.9012 2.1628 3.4096
C4 2.3538 1.3996 2.8040 2.4174 1.3909 2.1757 3.9009 1.0972 3.4115 2.1548
C5 2.3538 2.8040 1.3996 2.4174 1.3909 3.9009 2.1757 3.4115 1.0972 2.1548
C6 2.7080 2.4186 2.4186 1.3909 1.3909 3.4170 3.4170 2.1627 2.1627 1.0957
H7 2.1694 1.0969 3.4342 2.1757 3.9009 3.4170 4.3367 2.5024 4.9981 4.3201
H8 2.1694 3.4342 1.0969 3.9009 2.1757 3.4170 4.3367 4.9981 2.5024 4.3201
H9 3.3556 2.1628 3.9012 1.0972 3.4115 2.1627 2.5024 4.9981 4.3164 2.4862
H10 3.3556 3.9012 2.1628 3.4115 1.0972 2.1627 4.9981 2.5024 4.3164 2.4862
H11 3.8037 3.4096 3.4096 2.1548 2.1548 1.0957 4.3201 4.3201 2.4862 2.4862
Maximum atom distance is 4.9981Å between atoms H7 and H10.
picture of phenyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 116.421 C1 C3 C5 116.421
C2 C1 C3 126.145 C2 C4 C6 120.162
C3 C5 C6 120.162 C4 C6 C5 120.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 122.794 C1 C3 H8 122.794
C2 C4 H9 119.562 C3 C5 H10 119.562
C4 C2 H7 120.785 C4 C6 H11 119.656
C5 C3 H8 120.785 C5 C6 H11 119.656
C6 C4 H9 120.276 C6 C5 H10 120.276

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