return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

BLYP/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3617 1.1091 0.0000   -1.2407 -1.2429 0.0000
C2 2.1945 -0.1606 0.0000   -2.1994 -0.0653 0.0000
C3 1.3617 -1.2510 0.0000   -1.4828 1.1047 0.0000
C4 -1.3617 -1.1091 0.0000   1.2407 1.2429 0.0000
C5 -2.1945 0.1606 0.0000   2.1994 0.0653 0.0000
C6 -1.3617 1.2510 0.0000   1.4828 -1.1047 0.0000
C7 0.0423 0.7419 0.0000   0.0340 -0.7423 0.0000
C8 -0.0423 -0.7419 0.0000   -0.0340 0.7423 0.0000
H9 1.7884 2.1123 0.0000   -1.5623 -2.2846 0.0000
H10 3.2839 -0.1684 0.0000   -3.2839 -0.1693 0.0000
H11 1.6589 -2.2976 0.0000   -1.8858 2.1154 0.0000
H12 -1.7884 -2.1123 0.0000   1.5623 2.2846 0.0000
H13 -3.2839 0.1684 0.0000   3.2839 0.1693 0.0000
H14 -1.6589 2.2976 0.0000   1.8858 -2.1154 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5185 2.3601 3.5124 3.6805 2.7270 1.3696 2.3232 1.0902 2.3080 3.4197 4.5056 4.7399 3.2460
C2 1.5185 1.3720 3.6805 4.4007 3.8261 2.3338 2.3111 2.3089 1.0895 2.2031 4.4354 5.4883 4.5707
C3 2.3601 1.3720 2.7270 3.8261 3.6981 2.3900 1.4934 3.3902 2.2061 1.0881 3.2657 4.8576 4.6601
C4 3.5124 3.6805 2.7270 1.5185 2.3601 2.3232 1.3696 4.5056 4.7399 3.2460 1.0902 2.3080 3.4197
C5 3.6805 4.4007 3.8261 1.5185 1.3720 2.3111 2.3338 4.4354 5.4883 4.5707 2.3089 1.0895 2.2031
C6 2.7270 3.8261 3.6981 2.3601 1.3720 1.4934 2.3900 3.2657 4.8576 4.6601 3.3902 2.2061 1.0881
C7 1.3696 2.3338 2.3900 2.3232 2.3111 1.4934 1.4862 2.2197 3.3671 3.4427 3.3908 3.3753 2.3053
C8 2.3232 2.3111 1.4934 1.3696 2.3338 2.3900 1.4862 3.3908 3.3753 2.3053 2.2197 3.3671 3.4427
H9 1.0902 2.3089 3.3902 4.5056 4.4354 3.2657 2.2197 3.3908 2.7273 4.4118 5.5355 5.4321 3.4523
H10 2.3080 1.0895 2.2061 4.7399 5.4883 4.8576 3.3671 3.3753 2.7273 2.6785 5.4321 6.5765 5.5239
H11 3.4197 2.2031 1.0881 3.2460 4.5707 4.6601 3.4427 2.3053 4.4118 2.6785 3.4523 5.5239 5.6678
H12 4.5056 4.4354 3.2657 1.0902 2.3089 3.3902 3.3908 2.2197 5.5355 5.4321 3.4523 2.7273 4.4118
H13 4.7399 5.4883 4.8576 2.3080 1.0895 2.2061 3.3753 3.3671 5.4321 6.5765 5.5239 2.7273 2.6785
H14 3.2460 4.5707 4.6601 3.4197 2.2031 1.0881 2.3053 3.4427 3.4523 5.5239 5.6678 4.4118 2.6785
Maximum atom distance is 6.5765Å 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 109.365 C1 C7 C6 144.516
C1 C7 C8 108.813 C2 C1 C7 107.709
C2 C3 C8 107.442 C3 C8 C4 144.516
C3 C8 C7 106.671 C4 C5 C6 109.365
C4 C8 C7 108.813 C5 C4 C8 107.709
C5 C6 C7 107.442 C6 C7 C8 106.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.673 C2 C1 H9 123.694
C2 C3 H11 126.774 C3 C2 H10 126.962
C4 C5 H13 123.673 C5 C4 H12 123.694
C5 C6 H14 126.774 C6 C5 H13 126.962
C7 C1 H9 128.597 C7 C6 H14 125.785
C8 C3 H11 125.785 C8 C4 H12 128.597

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