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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

PBE1PBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3257 0.6545 0.0000   0.7181 -0.1371 0.0000
C2 0.3257 -0.6545 0.0000   -0.7181 0.1371 0.0000
C3 0.3257 1.7999 0.0000   1.6454 0.7989 0.0000
C4 -0.3257 -1.7999 0.0000   -1.6454 -0.7989 0.0000
C5 0.9723 2.9356 0.0000   2.5647 1.7279 0.0000
C6 -0.9723 -2.9356 0.0000   -2.5647 -1.7279 0.0000
H7 -1.4207 0.6715 0.0000   1.0297 -1.1870 0.0000
H8 1.4207 -0.6715 0.0000   -1.0297 1.1870 0.0000
H9 1.2524 3.4307 0.9355   2.9659 2.1311 0.9355
H10 1.2524 3.4307 -0.9355   2.9659 2.1311 -0.9355
H11 -1.2524 -3.4307 0.9355   -2.9659 -2.1311 0.9355
H12 -1.2524 -3.4307 -0.9355   -2.9659 -2.1311 -0.9355
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4622 1.3176 2.4544 2.6245 3.6479 1.0951 2.1927 3.3276 3.3276 4.2922 4.2922
C2 1.4622 2.4544 1.3176 3.6479 2.6245 2.1927 1.0951 4.2922 4.2922 3.3276 3.3276
C3 1.3176 2.4544 3.6582 1.3069 4.9102 2.0792 2.7031 2.0961 2.0961 5.5430 5.5430
C4 2.4544 1.3176 3.6582 4.9102 1.3069 2.7031 2.0792 5.5430 5.5430 2.0961 2.0961
C5 2.6245 3.6479 1.3069 4.9102 6.1849 3.2944 3.6349 1.0948 1.0948 6.8085 6.8085
C6 3.6479 2.6245 4.9102 1.3069 6.1849 3.6349 3.2944 6.8085 6.8085 1.0948 1.0948
H7 1.0951 2.1927 2.0792 2.7031 3.2944 3.6349 3.1427 3.9540 3.9540 4.2109 4.2109
H8 2.1927 1.0951 2.7031 2.0792 3.6349 3.2944 3.1427 4.2109 4.2109 3.9540 3.9540
H9 3.3276 4.2922 2.0961 5.5430 1.0948 6.8085 3.9540 4.2109 1.8709 7.3043 7.5402
H10 3.3276 4.2922 2.0961 5.5430 1.0948 6.8085 3.9540 4.2109 1.8709 7.5402 7.3043
H11 4.2922 3.3276 5.5430 2.0961 6.8085 1.0948 4.2109 3.9540 7.3043 7.5402 1.8709
H12 4.2922 3.3276 5.5430 2.0961 6.8085 1.0948 4.2109 3.9540 7.5402 7.3043 1.8709
Maximum atom distance is 7.5402Å 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 123.921 C1 C3 C5 179.970
C2 C1 C3 123.921 C2 C4 C6 179.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.340 C2 C1 H7 117.340
C3 C1 H7 118.739 C3 C5 H9 121.302
C3 C5 H10 121.302 C4 C2 H8 118.739
C4 C6 H11 121.302 C4 C6 H12 121.302
H9 C5 H10 117.395 H11 C6 H12 117.395

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