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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

HF/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3334 1.0732 0.0000   -1.1847 -1.2354 0.0000
C2 2.1432 -0.1944 0.0000   -2.1505 -0.0822 0.0000
C3 1.3334 -1.2524 0.0000   -1.4831 1.0710 0.0000
C4 -1.3334 -1.0732 0.0000   1.1847 1.2354 0.0000
C5 -2.1432 0.1944 0.0000   2.1505 0.0822 0.0000
C6 -1.3334 1.2524 0.0000   1.4831 -1.0710 0.0000
C7 0.0490 0.7301 0.0000   0.0451 -0.7303 0.0000
C8 -0.0490 -0.7301 0.0000   -0.0451 0.7303 0.0000
H9 1.7600 2.0587 0.0000   -1.4813 -2.2675 0.0000
H10 3.2164 -0.2160 0.0000   -3.2175 -0.1985 0.0000
H11 1.6232 -2.2843 0.0000   -1.9028 2.0572 0.0000
H12 -1.7600 -2.0587 0.0000   1.4813 2.2675 0.0000
H13 -3.2164 0.2160 0.0000   3.2175 0.1985 0.0000
H14 -1.6232 2.2843 0.0000   1.9028 -2.0572 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5042 2.3256 3.4233 3.5860 2.6729 1.3295 2.2721 1.0739 2.2820 3.3700 4.4020 4.6299 3.1950
C2 1.5042 1.3323 3.5860 4.3041 3.7657 2.2892 2.2567 2.2855 1.0734 2.1536 4.3256 5.3753 4.5089
C3 2.3256 1.3323 2.6729 3.7657 3.6587 2.3622 1.4778 3.3385 2.1494 1.0718 3.1968 4.7809 4.6098
C4 3.4233 3.5860 2.6729 1.5042 2.3256 2.2721 1.3295 4.4020 4.6299 3.1950 1.0739 2.2820 3.3700
C5 3.5860 4.3041 3.7657 1.5042 1.3323 2.2567 2.2892 4.3256 5.3753 4.5089 2.2855 1.0734 2.1536
C6 2.6729 3.7657 3.6587 2.3256 1.3323 1.4778 2.3622 3.1968 4.7809 4.6098 3.3385 2.1494 1.0718
C7 1.3295 2.2892 2.3622 2.2721 2.2567 1.4778 1.4634 2.1663 3.3057 3.4007 3.3241 3.3056 2.2829
C8 2.2721 2.2567 1.4778 1.3295 2.2892 2.3622 1.4634 3.3241 3.3056 2.2829 2.1663 3.3057 3.4007
H9 1.0739 2.2855 3.3385 4.4020 4.3256 3.1968 2.1663 3.3241 2.7010 4.3452 5.4170 5.3066 3.3907
H10 2.2820 1.0734 2.1494 4.6299 5.3753 4.7809 3.3057 3.3056 2.7010 2.6109 5.3066 6.4473 5.4473
H11 3.3700 2.1536 1.0718 3.1950 4.5089 4.6098 3.4007 2.2829 4.3452 2.6109 3.3907 5.4473 5.6046
H12 4.4020 4.3256 3.1968 1.0739 2.2855 3.3385 3.3241 2.1663 5.4170 5.3066 3.3907 2.7010 4.3452
H13 4.6299 5.3753 4.7809 2.2820 1.0734 2.1494 3.3056 3.3057 5.3066 6.4473 5.4473 2.7010 2.6109
H14 3.1950 4.5089 4.6098 3.3700 2.1536 1.0718 2.2829 3.4007 3.3907 5.4473 5.6046 4.3452 2.6109
Maximum atom distance is 6.4473Å 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 109.996 C1 C7 C6 144.345
C1 C7 C8 108.792 C2 C1 C7 107.617
C2 C3 C8 106.732 C3 C8 C4 144.345
C3 C8 C7 106.862 C4 C5 C6 109.996
C4 C8 C7 108.792 C5 C4 C8 107.617
C5 C6 C7 106.732 C6 C7 C8 106.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.722 C2 C1 H9 124.024
C2 C3 H11 126.886 C3 C2 H10 126.282
C4 C5 H13 123.722 C5 C4 H12 124.024
C5 C6 H14 126.886 C6 C5 H13 126.282
C7 C1 H9 128.359 C7 C6 H14 126.382
C8 C3 H11 126.382 C8 C4 H12 128.359

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