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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

B1B95/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3238 0.6535 0.0000   0.7167 -0.1349 0.0000
C2 0.3238 -0.6535 0.0000   -0.7167 0.1349 0.0000
C3 0.3238 1.7897 0.0000   1.6353 0.7960 0.0000
C4 -0.3238 -1.7897 0.0000   -1.6353 -0.7960 0.0000
C5 0.9684 2.9156 0.0000   2.5448 1.7213 0.0000
C6 -0.9684 -2.9156 0.0000   -2.5448 -1.7213 0.0000
H7 -1.4093 0.6676 0.0000   1.0240 -1.1760 0.0000
H8 1.4093 -0.6676 0.0000   -1.0240 1.1760 0.0000
H9 1.2490 3.4086 0.9249   2.9435 2.1247 0.9249
H10 1.2490 3.4086 -0.9249   2.9435 2.1247 -0.9249
H11 -1.2490 -3.4086 0.9249   -2.9435 -2.1247 0.9249
H12 -1.2490 -3.4086 -0.9249   -2.9435 -2.1247 -0.9249
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4586 1.3078 2.4432 2.6052 3.6268 1.0855 2.1791 3.3045 3.3045 4.2675 4.2675
C2 1.4586 2.4432 1.3078 3.6268 2.6052 2.1791 1.0855 4.2675 4.2675 3.3045 3.3045
C3 1.3078 2.4432 3.6375 1.2974 4.8795 2.0646 2.6863 2.0814 2.0814 5.5092 5.5092
C4 2.4432 1.3078 3.6375 4.8795 1.2974 2.6863 2.0646 5.5092 5.5092 2.0814 2.0814
C5 2.6052 3.6268 1.2974 4.8795 6.1445 3.2722 3.6102 1.0850 1.0850 6.7652 6.7652
C6 3.6268 2.6052 4.8795 1.2974 6.1445 3.6102 3.2722 6.7652 6.7652 1.0850 1.0850
H7 1.0855 2.1791 2.0646 2.6863 3.2722 3.6102 3.1187 3.9287 3.9287 4.1829 4.1829
H8 2.1791 1.0855 2.6863 2.0646 3.6102 3.2722 3.1187 4.1829 4.1829 3.9287 3.9287
H9 3.3045 4.2675 2.0814 5.5092 1.0850 6.7652 3.9287 4.1829 1.8498 7.2605 7.4924
H10 3.3045 4.2675 2.0814 5.5092 1.0850 6.7652 3.9287 4.1829 1.8498 7.4924 7.2605
H11 4.2675 3.3045 5.5092 2.0814 6.7652 1.0850 4.1829 3.9287 7.2605 7.4924 1.8498
H12 4.2675 3.3045 5.5092 2.0814 6.7652 1.0850 4.1829 3.9287 7.4924 7.2605 1.8498
Maximum atom distance is 7.4924Å 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 123.959 C1 C3 C5 179.888
C2 C1 C3 123.959 C2 C4 C6 179.888
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.103 C2 C1 H7 117.103
C3 C1 H7 118.938 C3 C5 H9 121.520
C3 C5 H10 121.520 C4 C2 H8 118.938
C4 C6 H11 121.520 C4 C6 H12 121.520
H9 C5 H10 116.960 H11 C6 H12 116.960

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