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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

wB97X-D/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 1.3917   0.0000 1.3917 0.0000
C2 0.0000 1.2243 0.7708   1.2243 0.7708 0.0000
C3 0.0000 -1.2243 0.7708   -1.2243 0.7708 0.0000
C4 0.0000 1.2106 -0.6309   1.2106 -0.6309 0.0000
C5 0.0000 -1.2106 -0.6309   -1.2106 -0.6309 0.0000
C6 0.0000 0.0000 -1.3186   0.0000 -1.3186 0.0000
H7 0.0000 2.1564 1.3255   2.1564 1.3255 0.0000
H8 0.0000 -2.1564 1.3255   -2.1564 1.3255 0.0000
H9 0.0000 2.1463 -1.1825   2.1463 -1.1825 0.0000
H10 0.0000 -2.1463 -1.1825   -2.1463 -1.1825 0.0000
H11 0.0000 0.0000 -2.4038   0.0000 -2.4038 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.3728 1.3728 2.3572 2.3572 2.7103 2.1574 2.1574 3.3516 3.3516 3.7956
C2 1.3728 2.4485 1.4017 2.8094 2.4216 1.0847 3.4259 2.1599 3.8956 3.4025
C3 1.3728 2.4485 2.8094 1.4017 2.4216 3.4259 1.0847 3.8956 2.1599 3.4025
C4 2.3572 1.4017 2.8094 2.4211 1.3923 2.1730 3.8941 1.0862 3.4019 2.1468
C5 2.3572 2.8094 1.4017 2.4211 1.3923 3.8941 2.1730 3.4019 1.0862 2.1468
C6 2.7103 2.4216 2.4216 1.3923 1.3923 3.4119 3.4119 2.1506 2.1506 1.0853
H7 2.1574 1.0847 3.4259 2.1730 3.8941 3.4119 4.3127 2.5080 4.9802 4.3079
H8 2.1574 3.4259 1.0847 3.8941 2.1730 3.4119 4.3127 4.9802 2.5080 4.3079
H9 3.3516 2.1599 3.8956 1.0862 3.4019 2.1506 2.5080 4.9802 4.2926 2.4695
H10 3.3516 3.8956 2.1599 3.4019 1.0862 2.1506 4.9802 2.5080 4.2926 2.4695
H11 3.7956 3.4025 3.4025 2.1468 2.1468 1.0853 4.3079 4.3079 2.4695 2.4695
Maximum atom distance is 4.9802Å 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 116.335 C1 C3 C5 116.335
C2 C1 C3 126.209 C2 C4 C6 120.160
C3 C5 C6 120.160 C4 C6 C5 120.800
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 122.345 C1 C3 H8 122.345
C2 C4 H9 119.958 C3 C5 H10 119.958
C4 C2 H7 121.320 C4 C6 H11 119.600
C5 C3 H8 121.320 C5 C6 H11 119.600
C6 C4 H9 119.881 C6 C5 H10 119.881

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