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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/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7311 0.0000 -1.0206   -1.0206 0.0000 0.7311
C2 -0.7311 0.0000 -1.0206   -1.0206 0.0000 -0.7311
C3 0.0000 1.0817 -0.2011   -0.2011 1.0817 0.0000
C4 0.0000 -1.0817 -0.2011   -0.2011 -1.0817 0.0000
C5 0.0000 0.6687 1.2537   1.2537 0.6687 0.0000
C6 0.0000 -0.6687 1.2537   1.2537 -0.6687 0.0000
H7 1.4974 0.0000 -1.7611   -1.7611 0.0000 1.4974
H8 -1.4974 0.0000 -1.7611   -1.7611 0.0000 -1.4974
H9 0.0000 2.1047 -0.5150   -0.5150 2.1047 0.0000
H10 0.0000 -2.1047 -0.5150   -0.5150 -2.1047 0.0000
H11 0.0000 1.3416 2.0843   2.0843 1.3416 0.0000
H12 0.0000 -1.3416 2.0843   2.0843 -1.3416 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4622 1.5415 1.5415 2.4807 2.4807 1.0656 2.3483 2.2847 2.2847 3.4604 3.4604
C2 1.4622 1.5415 1.5415 2.4807 2.4807 2.3483 1.0656 2.2847 2.2847 3.4604 3.4604
C3 1.5415 1.5415 2.1634 1.5122 2.2761 2.4178 2.4178 1.0701 3.2019 2.3001 3.3310
C4 1.5415 1.5415 2.1634 2.2761 1.5122 2.4178 2.4178 3.2019 1.0701 3.3310 2.3001
C5 2.4807 2.4807 1.5122 2.2761 1.3375 3.4319 3.4319 2.2782 3.2894 1.0690 2.1752
C6 2.4807 2.4807 2.2761 1.5122 1.3375 3.4319 3.4319 3.2894 2.2782 2.1752 1.0690
H7 1.0656 2.3483 2.4178 2.4178 3.4319 3.4319 2.9948 2.8679 2.8679 4.3392 4.3392
H8 2.3483 1.0656 2.4178 2.4178 3.4319 3.4319 2.9948 2.8679 2.8679 4.3392 4.3392
H9 2.2847 2.2847 1.0701 3.2019 2.2782 3.2894 2.8679 2.8679 4.2095 2.7090 4.3167
H10 2.2847 2.2847 3.2019 1.0701 3.2894 2.2782 2.8679 2.8679 4.2095 4.3167 2.7090
H11 3.4604 3.4604 2.3001 3.3310 1.0690 2.1752 4.3392 4.3392 2.7090 4.3167 2.6833
H12 3.4604 3.4604 3.3310 2.3001 2.1752 1.0690 4.3392 4.3392 4.3167 2.7090 2.6833
Maximum atom distance is 4.3392Å 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 61.688 C1 C2 C4 61.688
C1 C3 C2 56.625 C1 C3 C5 108.649
C1 C4 C2 56.625 C1 C4 C6 108.649
C2 C1 C3 61.688 C2 C1 C4 61.688
C2 C3 C5 108.649 C2 C4 C6 108.649
C3 C1 C4 89.135 C3 C2 C4 89.135
C3 C5 C6 105.848 C4 C6 C5 105.848
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 135.981 C1 C3 H9 120.993
C1 C4 H10 120.993 C2 C1 H7 135.981
C2 C3 H9 120.993 C2 C4 H10 120.993
C3 C1 H7 135.274 C3 C2 H8 135.274
C3 C5 H11 125.141 C4 C1 H7 135.274
C4 C2 H8 135.274 C4 C6 H12 125.141
C5 C3 H9 122.906 C5 C6 H12 129.011
C6 C4 H10 122.906 C6 C5 H11 129.011

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