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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

LSDA/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3297 0.6607 0.0000   0.7251 -0.1399 0.0000
C2 0.3297 -0.6607 0.0000   -0.7251 0.1399 0.0000
C3 0.3297 1.8096 0.0000   1.6543 0.8041 0.0000
C4 -0.3297 -1.8096 0.0000   -1.6543 -0.8041 0.0000
C5 0.9844 2.9444 0.0000   2.5712 1.7398 0.0000
C6 -0.9844 -2.9444 0.0000   -2.5712 -1.7398 0.0000
H7 -1.4331 0.6608 0.0000   1.0218 -1.2027 0.0000
H8 1.4331 -0.6608 0.0000   -1.0218 1.2027 0.0000
H9 1.2747 3.4512 0.9341   2.9814 2.1557 0.9341
H10 1.2747 3.4512 -0.9341   2.9814 2.1557 -0.9341
H11 -1.2747 -3.4512 0.9341   -2.9814 -2.1557 0.9341
H12 -1.2747 -3.4512 -0.9341   -2.9814 -2.1557 -0.9341
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4769 1.3247 2.4703 2.6347 3.6641 1.1034 2.2032 3.3516 3.3516 4.3213 4.3213
C2 1.4769 2.4703 1.3247 3.6641 2.6347 2.2032 1.1034 4.3213 4.3213 3.3516 3.3516
C3 1.3247 2.4703 3.6788 1.3101 4.9322 2.1041 2.7056 2.1120 2.1120 5.5788 5.5788
C4 2.4703 1.3247 3.6788 4.9322 1.3101 2.7056 2.1041 5.5788 5.5788 2.1120 2.1120
C5 2.6347 3.6641 1.3101 4.9322 6.2091 3.3255 3.6330 1.1017 1.1017 6.8469 6.8469
C6 3.6641 2.6347 4.9322 1.3101 6.2091 3.6330 3.3255 6.8469 6.8469 1.1017 1.1017
H7 1.1034 2.2032 2.1041 2.7056 3.3255 3.6330 3.1563 3.9989 3.9989 4.2198 4.2198
H8 2.2032 1.1034 2.7056 2.1041 3.6330 3.3255 3.1563 4.2198 4.2198 3.9989 3.9989
H9 3.3516 4.3213 2.1120 5.5788 1.1017 6.8469 3.9989 4.2198 1.8682 7.3582 7.5917
H10 3.3516 4.3213 2.1120 5.5788 1.1017 6.8469 3.9989 4.2198 1.8682 7.5917 7.3582
H11 4.3213 3.3516 5.5788 2.1120 6.8469 1.1017 4.2198 3.9989 7.3582 7.5917 1.8682
H12 4.3213 3.3516 5.5788 2.1120 6.8469 1.1017 4.2198 3.9989 7.5917 7.3582 1.8682
Maximum atom distance is 7.5917Å 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 123.627 C1 C3 C5 179.872
C2 C1 C3 123.627 C2 C4 C6 179.872
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.523 C2 C1 H7 116.523
C3 C1 H7 119.850 C3 C5 H9 122.018
C3 C5 H10 122.018 C4 C2 H8 119.850
C4 C6 H11 122.018 C4 C6 H12 122.018
H9 C5 H10 115.964 H11 C6 H12 115.964

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