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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

CCSD(T)/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3308 0.6564 0.0000   0.7222 -0.1370 0.0000
C2 0.3308 -0.6564 0.0000   -0.7222 0.1370 0.0000
C3 0.3308 1.7984 0.0000   1.6374 0.8138 0.0000
C4 -0.3308 -1.7984 0.0000   -1.6374 -0.8138 0.0000
C5 0.9957 2.9306 0.0000   2.5424 1.7651 0.0000
C6 -0.9957 -2.9306 0.0000   -2.5424 -1.7651 0.0000
H7 -1.4158 0.6724 0.0000   1.0367 -1.1756 0.0000
H8 1.4158 -0.6724 0.0000   -1.0367 1.1756 0.0000
H9 1.2773 3.4138 0.9289   2.9293 2.1690 0.9289
H10 1.2773 3.4138 -0.9289   2.9293 2.1690 -0.9289
H11 -1.2773 -3.4138 0.9289   -2.9293 -2.1690 0.9289
H12 -1.2773 -3.4138 -0.9289   -2.9293 -2.1690 -0.9289
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4701 1.3198 2.4548 2.6328 3.6481 1.0851 2.1946 3.3245 3.3245 4.2808 4.2808
C2 1.4701 2.4548 1.3198 3.6481 2.6328 2.1946 1.0851 4.2808 4.2808 3.3245 3.3245
C3 1.3198 2.4548 3.6571 1.3130 4.9114 2.0781 2.6984 2.0901 2.0901 5.5331 5.5331
C4 2.4548 1.3198 3.6571 4.9114 1.3130 2.6984 2.0781 5.5331 5.5331 2.0901 2.0901
C5 2.6328 3.6481 1.3130 4.9114 6.1902 3.3038 3.6273 1.0843 1.0843 6.8030 6.8030
C6 3.6481 2.6328 4.9114 1.3130 6.1902 3.6273 3.3038 6.8030 6.8030 1.0843 1.0843
H7 1.0851 2.1946 2.0781 2.6984 3.3038 3.6273 3.1347 3.9536 3.9536 4.1927 4.1927
H8 2.1946 1.0851 2.6984 2.0781 3.6273 3.3038 3.1347 4.1927 4.1927 3.9536 3.9536
H9 3.3245 4.2808 2.0901 5.5331 1.0843 6.8030 3.9536 4.1927 1.8577 7.2899 7.5229
H10 3.3245 4.2808 2.0901 5.5331 1.0843 6.8030 3.9536 4.1927 1.8577 7.5229 7.2899
H11 4.2808 3.3245 5.5331 2.0901 6.8030 1.0843 4.1927 3.9536 7.2899 7.5229 1.8577
H12 4.2808 3.3245 5.5331 2.0901 6.8030 1.0843 4.1927 3.9536 7.5229 7.2899 1.8577
Maximum atom distance is 7.5229Å 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 123.165 C1 C3 C5 179.665
C2 C1 C3 123.165 C2 C4 C6 179.665
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.589 C2 C1 H7 117.589
C3 C1 H7 119.246 C3 C5 H9 121.054
C3 C5 H10 121.054 C4 C2 H8 119.246
C4 C6 H11 121.054 C4 C6 H12 121.054
H9 C5 H10 117.891 H11 C6 H12 117.891

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