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Geometry for C6H6 (Benzvalene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H/t3-,4+,5-,6+ INChIKey=VMQPMGHYRISRHO-FBXFSONDSA-N

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7155 0.0000 -1.0079   -1.0079 0.0000 0.7155
C2 -0.7155 0.0000 -1.0079   -1.0079 0.0000 -0.7155
C3 0.0000 1.0639 -0.2062   -0.2062 1.0639 0.0000
C4 0.0000 -1.0639 -0.2062   -0.2062 -1.0639 0.0000
C5 0.0000 0.6586 1.2494   1.2494 0.6586 0.0000
C6 0.0000 -0.6586 1.2494   1.2494 -0.6586 0.0000
H7 1.4792 0.0000 -1.7584   -1.7584 0.0000 1.4792
H8 -1.4792 0.0000 -1.7584   -1.7584 0.0000 -1.4792
H9 0.0000 2.0875 -0.5344   -0.5344 2.0875 0.0000
H10 0.0000 -2.0875 -0.5344   -0.5344 -2.0875 0.0000
H11 0.0000 1.3346 2.0812   2.0812 1.3346 0.0000
H12 0.0000 -1.3346 2.0812   2.0812 -1.3346 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4311 1.5121 1.5121 2.4579 2.4579 1.0707 2.3195 2.2569 2.2569 3.4404 3.4404
C2 1.4311 1.5121 1.5121 2.4579 2.4579 2.3195 1.0707 2.2569 2.2569 3.4404 3.4404
C3 1.5121 1.5121 2.1277 1.5110 2.2551 2.3936 2.3936 1.0749 3.1684 2.3034 3.3143
C4 1.5121 1.5121 2.1277 2.2551 1.5110 2.3936 2.3936 3.1684 1.0749 3.3143 2.3034
C5 2.4579 2.4579 1.5110 2.2551 1.3172 3.4160 3.4160 2.2855 3.2745 1.0719 2.1598
C6 2.4579 2.4579 2.2551 1.5110 1.3172 3.4160 3.4160 3.2745 2.2855 2.1598 1.0719
H7 1.0707 2.3195 2.3936 2.3936 3.4160 3.4160 2.9584 2.8362 2.8362 4.3257 4.3257
H8 2.3195 1.0707 2.3936 2.3936 3.4160 3.4160 2.9584 2.8362 2.8362 4.3257 4.3257
H9 2.2569 2.2569 1.0749 3.1684 2.2855 3.2745 2.8362 2.8362 4.1749 2.7218 4.3072
H10 2.2569 2.2569 3.1684 1.0749 3.2745 2.2855 2.8362 2.8362 4.1749 4.3072 2.7218
H11 3.4404 3.4404 2.3034 3.3143 1.0719 2.1598 4.3257 4.3257 2.7218 4.3072 2.6692
H12 3.4404 3.4404 3.3143 2.3034 2.1598 1.0719 4.3257 4.3257 4.3072 2.7218 2.6692
Maximum atom distance is 4.3257Å between atoms H7 and H11.
picture of Benzvalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 61.759 C1 C2 C4 61.759
C1 C3 C2 56.482 C1 C3 C5 108.788
C1 C4 C2 56.482 C1 C4 C6 108.788
C2 C1 C3 61.759 C2 C1 C4 61.759
C2 C3 C5 108.788 C2 C4 C6 108.788
C3 C1 C4 89.425 C3 C2 C4 89.425
C3 C5 C6 105.559 C4 C6 C5 105.559
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 135.501 C1 C3 H9 120.537
C1 C4 H10 120.537 C2 C1 H7 135.501
C2 C3 H9 120.537 C2 C4 H10 120.537
C3 C1 H7 135.164 C3 C2 H8 135.164
C3 C5 H11 125.340 C4 C1 H7 135.164
C4 C2 H8 135.164 C4 C6 H12 125.340
C5 C3 H9 123.335 C5 C6 H12 129.101
C6 C4 H10 123.335 C6 C5 H11 129.101

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