return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

BLYP/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3241 0.6596 0.0000   0.7225 -0.1350 0.0000
C2 0.3241 -0.6596 0.0000   -0.7225 0.1350 0.0000
C3 0.3241 1.8083 0.0000   1.6548 0.7980 0.0000
C4 -0.3241 -1.8083 0.0000   -1.6548 -0.7980 0.0000
C5 0.9676 2.9465 0.0000   2.5782 1.7236 0.0000
C6 -0.9676 -2.9465 0.0000   -2.5782 -1.7236 0.0000
H7 -1.4160 0.6720 0.0000   1.0277 -1.1835 0.0000
H8 1.4160 -0.6720 0.0000   -1.0277 1.1835 0.0000
H9 1.2484 3.4462 0.9287   2.9841 2.1283 0.9287
H10 1.2484 3.4462 -0.9287   2.9841 2.1283 -0.9287
H11 -1.2484 -3.4462 0.9287   -2.9841 -2.1283 0.9287
H12 -1.2484 -3.4462 -0.9287   -2.9841 -2.1283 -0.9287
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4699 1.3190 2.4680 2.6264 3.6631 1.0920 2.1912 3.3317 3.3317 4.3099 4.3099
C2 1.4699 2.4680 1.3190 3.6631 2.6264 2.1912 1.0920 4.3099 4.3099 3.3317 3.3317
C3 1.3190 2.4680 3.6743 1.3074 4.9271 2.0783 2.7101 2.0975 2.0975 5.5629 5.5629
C4 2.4680 1.3190 3.6743 4.9271 1.3074 2.7101 2.0783 5.5629 5.5629 2.0975 2.0975
C5 2.6264 3.6631 1.3074 4.9271 6.2025 3.2946 3.6462 1.0914 1.0914 6.8293 6.8293
C6 3.6631 2.6264 4.9271 1.3074 6.2025 3.6462 3.2946 6.8293 6.8293 1.0914 1.0914
H7 1.0920 2.1912 2.0783 2.7101 3.2946 3.6462 3.1348 3.9570 3.9570 4.2250 4.2250
H8 2.1912 1.0920 2.7101 2.0783 3.6462 3.2946 3.1348 4.2250 4.2250 3.9570 3.9570
H9 3.3317 4.3099 2.0975 5.5629 1.0914 6.8293 3.9570 4.2250 1.8574 7.3307 7.5624
H10 3.3317 4.3099 2.0975 5.5629 1.0914 6.8293 3.9570 4.2250 1.8574 7.5624 7.3307
H11 4.3099 3.3317 5.5629 2.0975 6.8293 1.0914 4.2250 3.9570 7.3307 7.5624 1.8574
H12 4.3099 3.3317 5.5629 2.0975 6.8293 1.0914 4.2250 3.9570 7.5624 7.3307 1.8574
Maximum atom distance is 7.5624Å 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 124.398 C1 C3 C5 179.954
C2 C1 C3 124.398 C2 C4 C6 179.954
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.816 C2 C1 H7 116.816
C3 C1 H7 118.786 C3 C5 H9 121.686
C3 C5 H10 121.686 C4 C2 H8 118.786
C4 C6 H11 121.686 C4 C6 H12 121.686
H9 C5 H10 116.628 H11 C6 H12 116.628

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