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Geometry for C6H6 (1,2,4,5-Hexatetraene) 1Ag C2H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N

MP3/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3293 0.6570 0.0000   0.7223 -0.1355 0.0000
C2 0.3293 -0.6570 0.0000   -0.7223 0.1355 0.0000
C3 0.3293 1.7912 0.0000   1.6311 0.8102 0.0000
C4 -0.3293 -1.7912 0.0000   -1.6311 -0.8102 0.0000
C5 0.9893 2.9171 0.0000   2.5315 1.7549 0.0000
C6 -0.9893 -2.9171 0.0000   -2.5315 -1.7549 0.0000
H7 -1.4105 0.6759 0.0000   1.0384 -1.1696 0.0000
H8 1.4105 -0.6759 0.0000   -1.0384 1.1696 0.0000
H9 1.2695 3.3989 0.9261   2.9175 2.1569 0.9261
H10 1.2695 3.3989 -0.9261   2.9175 2.1569 -0.9261
H11 -1.2695 -3.3989 0.9261   -2.9175 -2.1569 0.9261
H12 -1.2695 -3.3989 -0.9261   -2.9175 -2.1569 -0.9261
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4698 1.3116 2.4482 2.6166 3.6345 1.0813 2.1917 3.3064 3.3064 4.2652 4.2652
C2 1.4698 2.4482 1.3116 3.6345 2.6166 2.1917 1.0813 4.2652 4.2652 3.3064 3.3064
C3 1.3116 2.4482 3.6424 1.3051 4.8894 2.0666 2.6936 2.0800 2.0800 5.5092 5.5092
C4 2.4482 1.3116 3.6424 4.8894 1.3051 2.6936 2.0666 5.5092 5.5092 2.0800 2.0800
C5 2.6166 3.6345 1.3051 4.8894 6.1605 3.2836 3.6176 1.0809 1.0809 6.7714 6.7714
C6 3.6345 2.6166 4.8894 1.3051 6.1605 3.6176 3.2836 6.7714 6.7714 1.0809 1.0809
H7 1.0813 2.1917 2.0666 2.6936 3.2836 3.6176 3.1281 3.9312 3.9312 4.1811 4.1811
H8 2.1917 1.0813 2.6936 2.0666 3.6176 3.2836 3.1281 4.1811 4.1811 3.9312 3.9312
H9 3.3064 4.2652 2.0800 5.5092 1.0809 6.7714 3.9312 4.1811 1.8522 7.2565 7.4891
H10 3.3064 4.2652 2.0800 5.5092 1.0809 6.7714 3.9312 4.1811 1.8522 7.4891 7.2565
H11 4.2652 3.3064 5.5092 2.0800 6.7714 1.0809 4.1811 3.9312 7.2565 7.4891 1.8522
H12 4.2652 3.3064 5.5092 2.0800 6.7714 1.0809 4.1811 3.9312 7.4891 7.2565 1.8522
Maximum atom distance is 7.4891Å between atoms H9 and H12.
picture of 1,2,4,5-Hexatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.235 C1 C3 C5 179.762
C2 C1 C3 123.235 C2 C4 C6 179.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.625 C2 C1 H7 117.625
C3 C1 H7 119.140 C3 C5 H9 121.041
C3 C5 H10 121.041 C4 C2 H8 119.140
C4 C6 H11 121.041 C4 C6 H12 121.041
H9 C5 H10 117.918 H11 C6 H12 117.918

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