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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

HF/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3275 0.6631 0.0000   0.7275 -0.1330 0.0000
C2 0.3275 -0.6631 0.0000   -0.7275 0.1330 0.0000
C3 0.3275 1.8012 0.0000   1.6423 0.8091 0.0000
C4 -0.3275 -1.8012 0.0000   -1.6423 -0.8091 0.0000
C5 0.9707 2.9406 0.0000   2.5614 1.7402 0.0000
C6 -0.9707 -2.9406 0.0000   -2.5614 -1.7402 0.0000
H7 -1.4025 0.6786 0.0000   1.0373 -1.1625 0.0000
H8 1.4025 -0.6786 0.0000   -1.0373 1.1625 0.0000
H9 1.2454 3.4280 0.9182   2.9548 2.1381 0.9182
H10 1.2454 3.4280 -0.9182   2.9548 2.1381 -0.9182
H11 -1.2454 -3.4280 0.9182   -2.9548 -2.1381 0.9182
H12 -1.2454 -3.4280 -0.9182   -2.9548 -2.1381 -0.9182
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4791 1.3131 2.4643 2.6215 3.6607 1.0752 2.1893 3.3108 3.3108 4.2922 4.2922
C2 1.4791 2.4643 1.3131 3.6607 2.6215 2.1893 1.0752 4.2922 4.2922 3.3108 3.3108
C3 1.3131 2.4643 3.6615 1.3084 4.9163 2.0623 2.7028 2.0813 2.0813 5.5373 5.5373
C4 2.4643 1.3131 3.6615 4.9163 1.3084 2.7028 2.0623 5.5373 5.5373 2.0813 2.0813
C5 2.6215 3.6607 1.3084 4.9163 6.1934 3.2786 3.6449 1.0752 1.0752 6.8054 6.8054
C6 3.6607 2.6215 4.9163 1.3084 6.1934 3.6449 3.2786 6.8054 6.8054 1.0752 1.0752
H7 1.0752 2.1893 2.0623 2.7028 3.2786 3.6449 3.1161 3.9260 3.9260 4.2109 4.2109
H8 2.1893 1.0752 2.7028 2.0623 3.6449 3.2786 3.1161 4.2109 4.2109 3.9260 3.9260
H9 3.3108 4.2922 2.0813 5.5373 1.0752 6.8054 3.9260 4.2109 1.8364 7.2944 7.5220
H10 3.3108 4.2922 2.0813 5.5373 1.0752 6.8054 3.9260 4.2109 1.8364 7.5220 7.2944
H11 4.2922 3.3108 5.5373 2.0813 6.8054 1.0752 4.2109 3.9260 7.2944 7.5220 1.8364
H12 4.2922 3.3108 5.5373 2.0813 6.8054 1.0752 4.2109 3.9260 7.5220 7.2944 1.8364
Maximum atom distance is 7.5220Å 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 123.798 C1 C3 C5 179.526
C2 C1 C3 123.798 C2 C4 C6 179.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.108 C2 C1 H7 117.108
C3 C1 H7 119.095 C3 C5 H9 121.353
C3 C5 H10 121.353 C4 C2 H8 119.095
C4 C6 H11 121.353 C4 C6 H12 121.353
H9 C5 H10 117.294 H11 C6 H12 117.294

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