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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

B2PLYP=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7255 0.0000 -1.0086   -1.0086 0.0000 0.7255
C2 -0.7255 0.0000 -1.0086   -1.0086 0.0000 -0.7255
C3 0.0000 1.0743 -0.2028   -0.2028 1.0743 0.0000
C4 0.0000 -1.0743 -0.2028   -0.2028 -1.0743 0.0000
C5 0.0000 0.6725 1.2501   1.2501 0.6725 0.0000
C6 0.0000 -0.6725 1.2501   1.2501 -0.6725 0.0000
H7 1.4779 0.0000 -1.7839   -1.7839 0.0000 1.4779
H8 -1.4779 0.0000 -1.7839   -1.7839 0.0000 -1.4779
H9 0.0000 2.1037 -0.5395   -0.5395 2.1037 0.0000
H10 0.0000 -2.1037 -0.5395   -0.5395 -2.1037 0.0000
H11 0.0000 1.3506 2.0908   2.0908 1.3506 0.0000
H12 0.0000 -1.3506 2.0908   2.0908 -1.3506 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4511 1.5264 1.5264 2.4659 2.4659 1.0803 2.3358 2.2742 2.2742 3.4579 3.4579
C2 1.4511 1.5264 1.5264 2.4659 2.4659 2.3358 1.0803 2.2742 2.2742 3.4579 3.4579
C3 1.5264 1.5264 2.1487 1.5075 2.2721 2.4163 2.4163 1.0830 3.1958 2.3102 3.3378
C4 1.5264 1.5264 2.1487 2.2721 1.5075 2.4163 2.4163 3.1958 1.0830 3.3378 2.3102
C5 2.4659 2.4659 1.5075 2.2721 1.3449 3.4412 3.4412 2.2915 3.3030 1.0801 2.1908
C6 2.4659 2.4659 2.2721 1.5075 1.3449 3.4412 3.4412 3.3030 2.2915 2.1908 1.0801
H7 1.0803 2.3358 2.4163 2.4163 3.4412 3.4412 2.9557 2.8563 2.8563 4.3614 4.3614
H8 2.3358 1.0803 2.4163 2.4163 3.4412 3.4412 2.9557 2.8563 2.8563 4.3614 4.3614
H9 2.2742 2.2742 1.0830 3.1958 2.2915 3.3030 2.8563 2.8563 4.2074 2.7360 4.3417
H10 2.2742 2.2742 3.1958 1.0830 3.3030 2.2915 2.8563 2.8563 4.2074 4.3417 2.7360
H11 3.4579 3.4579 2.3102 3.3378 1.0801 2.1908 4.3614 4.3614 2.7360 4.3417 2.7012
H12 3.4579 3.4579 3.3378 2.3102 2.1908 1.0801 4.3614 4.3614 4.3417 2.7360 2.7012
Maximum atom distance is 4.3614Å 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 61.620 C1 C2 C4 61.620
C1 C3 C2 56.761 C1 C3 C5 108.734
C1 C4 C2 56.761 C1 C4 C6 108.734
C2 C1 C3 61.620 C2 C1 C4 61.620
C2 C3 C5 108.734 C2 C4 C6 108.734
C3 C1 C4 89.469 C3 C2 C4 89.469
C3 C5 C6 105.462 C4 C6 C5 105.462
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 134.138 C1 C3 H9 120.318
C1 C4 H10 120.318 C2 C1 H7 134.138
C2 C3 H9 120.318 C2 C4 H10 120.318
C3 C1 H7 135.225 C3 C2 H8 135.225
C3 C5 H11 125.647 C4 C1 H7 135.225
C4 C2 H8 135.225 C4 C6 H12 125.647
C5 C3 H9 123.576 C5 C6 H12 128.892
C6 C4 H10 123.576 C6 C5 H11 128.892

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