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Geometry for C6H6 (Prismane) 1A1' D3H

1910171554
InChI=1S/C6H6/c1-2-3(1)6-4(1)5(2)6/h1-6H/t1-,2+,3-,4+,5-,6+ INChIKey=

MP3/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8788 0.7782   0.7782 0.7253 0.4962
C2 -0.7611 -0.4394 0.7782   0.7782 0.0671 -0.8762
C3 0.7611 -0.4394 0.7782   0.7782 -0.7924 0.3800
C4 0.0000 0.8788 -0.7782   -0.7782 0.7253 0.4962
C5 0.7611 -0.4394 -0.7782   -0.7782 -0.7924 0.3800
C6 -0.7611 -0.4394 -0.7782   -0.7782 0.0671 -0.8762
H7 0.0000 1.6705 1.5097   1.5097 1.3787 0.9433
H8 -1.4467 -0.8353 1.5097   1.5097 0.1276 -1.6656
H9 1.4467 -0.8353 1.5097   1.5097 -1.5063 0.7223
H10 0.0000 1.6705 -1.5097   -1.5097 1.3787 0.9433
H11 1.4467 -0.8353 -1.5097   -1.5097 -1.5063 0.7223
H12 -1.4467 -0.8353 -1.5097   -1.5097 0.1276 -1.6656
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.5221 1.5221 1.5565 2.1770 2.1770 1.0779 2.3592 2.3592 2.4210 3.2040 3.2040
C2 1.5221 1.5221 2.1770 2.1770 1.5565 2.3592 1.0779 2.3592 3.2040 3.2040 2.4210
C3 1.5221 1.5221 2.1770 1.5565 2.1770 2.3592 2.3592 1.0779 3.2040 2.4210 3.2040
C4 1.5565 2.1770 2.1770 1.5221 1.5221 2.4210 3.2040 3.2040 1.0779 2.3592 2.3592
C5 2.1770 2.1770 1.5565 1.5221 1.5221 3.2040 3.2040 2.4210 2.3592 1.0779 2.3592
C6 2.1770 1.5565 2.1770 1.5221 1.5221 3.2040 2.4210 3.2040 2.3592 2.3592 1.0779
H7 1.0779 2.3592 2.3592 2.4210 3.2040 3.2040 2.8934 2.8934 3.0193 4.1819 4.1819
H8 2.3592 1.0779 2.3592 3.2040 3.2040 2.4210 2.8934 2.8934 4.1819 4.1819 3.0193
H9 2.3592 2.3592 1.0779 3.2040 2.4210 3.2040 2.8934 2.8934 4.1819 3.0193 4.1819
H10 2.4210 3.2040 3.2040 1.0779 2.3592 2.3592 3.0193 4.1819 4.1819 2.8934 2.8934
H11 3.2040 3.2040 2.4210 2.3592 1.0779 2.3592 4.1819 4.1819 3.0193 2.8934 2.8934
H12 3.2040 2.4210 3.2040 2.3592 2.3592 1.0779 4.1819 3.0193 4.1819 2.8934 2.8934
Maximum atom distance is 4.1819Å between atoms H8 and H11.
picture of Prismane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 C6 90.000
C1 C3 C2 60.000 C1 C3 C5 90.000
C1 C4 C5 90.000 C1 C4 C6 90.000
C2 C1 C3 60.000 C2 C1 C4 90.000
C2 C3 C5 90.000 C2 C6 C4 90.000
C2 C6 C5 90.000 C3 C1 C4 90.000
C3 C2 C6 90.000 C3 C5 C4 90.000
C3 C5 C6 90.000 C4 C5 C6 60.000
C5 C4 C6 60.000 C6 C4 C5 60.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 129.502 C1 C3 H9 129.502
C1 C4 H10 132.734 C2 C1 H7 129.502
C2 C3 H9 129.502 C2 C6 H12 132.734
C3 C1 H7 129.502 C3 C2 H8 129.502
C3 C5 H11 132.734 C4 C1 H7 132.734
C4 C5 H11 129.502 C4 C6 H12 129.502
C5 C3 H9 132.734 C5 C4 H10 129.502
C5 C6 H12 129.502 C6 C2 H8 132.734
C6 C4 H10 129.502 C6 C5 H11 129.502

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