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 C6H8 (Bicyclo[2.1.1]hex-2-ene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2 INChIKey=YWDBHFZUBPOPRQ-UHFFFAOYSA-N

B3PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6675 1.2115   1.2115 0.6675 0.0000
C2 0.0000 -0.6675 1.2115   1.2115 -0.6675 0.0000
C3 0.0000 -1.0179 -0.2799   -0.2799 -1.0179 0.0000
C4 0.0000 1.0179 -0.2799   -0.2799 1.0179 0.0000
C5 1.0614 0.0000 -0.8055   -0.8055 0.0000 1.0614
C6 -1.0614 0.0000 -0.8055   -0.8055 0.0000 -1.0614
H7 0.0000 1.3675 2.0360   2.0360 1.3675 0.0000
H8 0.0000 -1.3675 2.0360   2.0360 -1.3675 0.0000
H9 0.0000 -2.0684 -0.5722   -0.5722 -2.0684 0.0000
H10 0.0000 2.0684 -0.5722   -0.5722 2.0684 0.0000
H11 2.0426 0.0000 -0.3233   -0.3233 0.0000 2.0426
H12 -2.0426 0.0000 -0.3233   -0.3233 0.0000 -2.0426
H13 -1.1586 0.0000 -1.8970   -1.8970 0.0000 -1.1586
H14 1.1586 0.0000 -1.8970   -1.8970 0.0000 1.1586
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3350 2.2505 1.5320 2.3749 2.3749 1.0815 2.1956 3.2660 2.2680 2.6407 2.6407 3.3839 3.3839
C2 1.3350 1.5320 2.2505 2.3749 2.3749 2.1956 1.0815 2.2680 3.2660 2.6407 2.6407 3.3839 3.3839
C3 2.2505 1.5320 2.0358 1.5617 1.5617 3.3246 2.3420 1.0904 3.1002 2.2826 2.2826 2.2347 2.2347
C4 1.5320 2.2505 2.0358 1.5617 1.5617 2.3420 3.3246 3.1002 1.0904 2.2826 2.2826 2.2347 2.2347
C5 2.3749 2.3749 1.5617 1.5617 2.1227 3.3272 3.3272 2.3365 2.3365 1.0934 3.1412 2.4738 1.0958
C6 2.3749 2.3749 1.5617 1.5617 2.1227 3.3272 3.3272 2.3365 2.3365 3.1412 1.0934 1.0958 2.4738
H7 1.0815 2.1956 3.3246 2.3420 3.3272 3.3272 2.7350 4.3137 2.7007 3.4071 3.4071 4.3221 4.3221
H8 2.1956 1.0815 2.3420 3.3246 3.3272 3.3272 2.7350 2.7007 4.3137 3.4071 3.4071 4.3221 4.3221
H9 3.2660 2.2680 1.0904 3.1002 2.3365 2.3365 4.3137 2.7007 4.1369 2.9177 2.9177 2.7159 2.7159
H10 2.2680 3.2660 3.1002 1.0904 2.3365 2.3365 2.7007 4.3137 4.1369 2.9177 2.9177 2.7159 2.7159
H11 2.6407 2.6407 2.2826 2.2826 1.0934 3.1412 3.4071 3.4071 2.9177 2.9177 4.0853 3.5672 1.8050
H12 2.6407 2.6407 2.2826 2.2826 3.1412 1.0934 3.4071 3.4071 2.9177 2.9177 4.0853 1.8050 3.5672
H13 3.3839 3.3839 2.2347 2.2347 2.4738 1.0958 4.3221 4.3221 2.7159 2.7159 3.5672 1.8050 2.3173
H14 3.3839 3.3839 2.2347 2.2347 1.0958 2.4738 4.3221 4.3221 2.7159 2.7159 1.8050 3.5672 2.3173
Maximum atom distance is 4.3221Å between atoms H7 and H13.
picture of Bicyclo[2.1.1]hex-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 103.223 C1 C4 C5 100.287
C1 C4 C6 100.287 C2 C1 C4 103.223
C2 C3 C5 100.287 C2 C3 C6 100.287
C3 C5 C4 81.354 C3 C6 C4 81.354
C5 C3 C6 85.626 C5 C4 C6 85.626
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 130.332 C1 C4 H10 118.772
C2 C1 H7 130.332 C2 C3 H9 118.772
C3 C2 H8 126.445 C3 C5 H11 117.482
C3 C5 H14 113.303 C3 C6 H12 117.482
C3 C6 H13 113.303 C4 C1 H7 126.445
C4 C5 H11 117.482 C4 C5 H14 113.303
C4 C6 H12 117.482 C4 C6 H13 113.303
C5 C3 H9 122.528 C5 C4 H10 122.528
C6 C3 H9 122.528 C6 C4 H10 122.528
H11 C5 H14 111.078 H12 C6 H13 111.078

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