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Geometry for C8H6 (Pentalene) 1Ag C2H

1910171554
InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H INChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N

CCSD(T)/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3481 1.0973 0.0000   -1.2200 -1.2383 0.0000
C2 2.1696 -0.1624 0.0000   -2.1744 -0.0761 0.0000
C3 1.3481 -1.2502 0.0000   -1.4769 1.0952 0.0000
C4 -1.3481 -1.0973 0.0000   1.2200 1.2383 0.0000
C5 -2.1696 0.1624 0.0000   2.1744 0.0761 0.0000
C6 -1.3481 1.2502 0.0000   1.4769 -1.0952 0.0000
C7 0.0371 0.7347 0.0000   0.0435 -0.7344 0.0000
C8 -0.0371 -0.7347 0.0000   -0.0435 0.7344 0.0000
H9 1.7708 2.1014 0.0000   -1.5302 -2.2825 0.0000
H10 3.2580 -0.1752 0.0000   -3.2577 -0.1824 0.0000
H11 1.6495 -2.2948 0.0000   -1.8907 2.1005 0.0000
H12 -1.7708 -2.1014 0.0000   1.5302 2.2825 0.0000
H13 -3.2580 0.1752 0.0000   3.2577 0.1824 0.0000
H14 -1.6495 2.2948 0.0000   1.8907 -2.1005 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5039 2.3476 3.4766 3.6399 2.7006 1.3602 2.2968 1.0894 2.2950 3.4054 4.4676 4.6976 3.2279
C2 1.5039 1.3632 3.6399 4.3514 3.7908 2.3135 2.2798 2.2986 1.0885 2.1950 4.3917 5.4382 4.5413
C3 2.3476 1.3632 2.7006 3.7908 3.6773 2.3788 1.4781 3.3782 2.1917 1.0871 3.2330 4.8217 4.6425
C4 3.4766 3.6399 2.7006 1.5039 2.3476 2.2968 1.3602 4.4676 4.6976 3.2279 1.0894 2.2950 3.4054
C5 3.6399 4.3514 3.7908 1.5039 1.3632 2.2798 2.3135 4.3917 5.4382 4.5413 2.2986 1.0885 2.1950
C6 2.7006 3.7908 3.6773 2.3476 1.3632 1.4781 2.3788 3.2330 4.8217 4.6425 3.3782 2.1917 1.0871
C7 1.3602 2.3135 2.3788 2.2968 2.2798 1.4781 1.4713 2.2076 3.3470 3.4318 3.3633 3.3423 2.2975
C8 2.2968 2.2798 1.4781 1.3602 2.3135 2.3788 1.4713 3.3633 3.3423 2.2975 2.2076 3.3470 3.4318
H9 1.0894 2.2986 3.3782 4.4676 4.3917 3.2330 2.2076 3.3633 2.7193 4.3978 5.4960 5.3851 3.4257
H10 2.2950 1.0885 2.1917 4.6976 5.4382 4.8217 3.3470 3.3423 2.7193 2.6609 5.3851 6.5255 5.4940
H11 3.4054 2.1950 1.0871 3.2279 4.5413 4.6425 3.4318 2.2975 4.3978 2.6609 3.4257 5.4940 5.6522
H12 4.4676 4.3917 3.2330 1.0894 2.2986 3.3782 3.3633 2.2076 5.4960 5.3851 3.4257 2.7193 4.3978
H13 4.6976 5.4382 4.8217 2.2950 1.0885 2.1917 3.3423 3.3470 5.3851 6.5255 5.4940 2.7193 2.6609
H14 3.2279 4.5413 4.6425 3.4054 2.1950 1.0871 2.2975 3.4318 3.4257 5.4940 5.6522 4.3978 2.6609
Maximum atom distance is 6.5255Å between atoms H10 and H13.
picture of Pentalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 109.832 C1 C7 C6 144.126
C1 C7 C8 108.353 C2 C1 C7 107.650
C2 C3 C8 106.645 C3 C8 C4 144.126
C3 C8 C7 107.520 C4 C5 C6 109.832
C4 C8 C7 108.353 C5 C4 C8 107.650
C5 C6 C7 106.645 C6 C7 C8 107.520
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.786 C2 C1 H9 124.061
C2 C3 H11 126.851 C3 C2 H10 126.382
C4 C5 H13 123.786 C5 C4 H12 124.061
C5 C6 H14 126.851 C6 C5 H13 126.382
C7 C1 H9 128.289 C7 C6 H14 126.504
C8 C3 H11 126.504 C8 C4 H12 128.289

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