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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*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6692 1.2120   1.2120 0.6692 0.0000
C2 0.0000 -0.6692 1.2120   1.2120 -0.6692 0.0000
C3 0.0000 -1.0181 -0.2800   -0.2800 -1.0181 0.0000
C4 0.0000 1.0181 -0.2800   -0.2800 1.0181 0.0000
C5 1.0610 0.0000 -0.8058   -0.8058 0.0000 1.0610
C6 -1.0610 0.0000 -0.8058   -0.8058 0.0000 -1.0610
H7 0.0000 1.3690 2.0397   2.0397 1.3690 0.0000
H8 0.0000 -1.3690 2.0397   2.0397 -1.3690 0.0000
H9 0.0000 -2.0703 -0.5745   -0.5745 -2.0703 0.0000
H10 0.0000 2.0703 -0.5745   -0.5745 2.0703 0.0000
H11 2.0441 0.0000 -0.3233   -0.3233 0.0000 2.0441
H12 -2.0441 0.0000 -0.3233   -0.3233 0.0000 -2.0441
H13 -1.1605 0.0000 -1.8987   -1.8987 0.0000 -1.1605
H14 1.1605 0.0000 -1.8987   -1.8987 0.0000 1.1605
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3384 2.2524 1.5323 2.3759 2.3759 1.0839 2.1998 3.2705 2.2703 2.6426 2.6426 3.3869 3.3869
C2 1.3384 1.5323 2.2524 2.3759 2.3759 2.1998 1.0839 2.2703 3.2705 2.6426 2.6426 3.3869 3.3869
C3 2.2524 1.5323 2.0362 1.5616 1.5616 3.3286 2.3461 1.0926 3.1024 2.2840 2.2840 2.2368 2.2368
C4 1.5323 2.2524 2.0362 1.5616 1.5616 2.3461 3.3286 3.1024 1.0926 2.2840 2.2840 2.2368 2.2368
C5 2.3759 2.3759 1.5616 1.5616 2.1220 3.3312 3.3312 2.3378 2.3378 1.0951 3.1424 2.4758 1.0974
C6 2.3759 2.3759 1.5616 1.5616 2.1220 3.3312 3.3312 2.3378 2.3378 3.1424 1.0951 1.0974 2.4758
H7 1.0839 2.1998 3.3286 2.3461 3.3312 3.3312 2.7380 4.3200 2.7065 3.4112 3.4112 4.3280 4.3280
H8 2.1998 1.0839 2.3461 3.3286 3.3312 3.3312 2.7380 2.7065 4.3200 3.4112 3.4112 4.3280 4.3280
H9 3.2705 2.2703 1.0926 3.1024 2.3378 2.3378 4.3200 2.7065 4.1405 2.9202 2.9202 2.7178 2.7178
H10 2.2703 3.2705 3.1024 1.0926 2.3378 2.3378 2.7065 4.3200 4.1405 2.9202 2.9202 2.7178 2.7178
H11 2.6426 2.6426 2.2840 2.2840 1.0951 3.1424 3.4112 3.4112 2.9202 2.9202 4.0882 3.5709 1.8062
H12 2.6426 2.6426 2.2840 2.2840 3.1424 1.0951 3.4112 3.4112 2.9202 2.9202 4.0882 1.8062 3.5709
H13 3.3869 3.3869 2.2368 2.2368 2.4758 1.0974 4.3280 4.3280 2.7178 2.7178 3.5709 1.8062 2.3210
H14 3.3869 3.3869 2.2368 2.2368 1.0974 2.4758 4.3280 4.3280 2.7178 2.7178 1.8062 3.5709 2.3210
Maximum atom distance is 4.3280Å 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 103.162 C1 C4 C5 100.334
C1 C4 C6 100.334 C2 C1 C4 103.162
C2 C3 C5 100.334 C2 C3 C6 100.334
C3 C5 C4 81.377 C3 C6 C4 81.377
C5 C3 C6 85.597 C5 C4 C6 85.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 130.215 C1 C4 H10 118.795
C2 C1 H7 130.215 C2 C3 H9 118.795
C3 C2 H8 126.623 C3 C5 H11 117.489
C3 C5 H14 113.385 C3 C6 H12 117.489
C3 C6 H13 113.385 C4 C1 H7 126.623
C4 C5 H11 117.489 C4 C5 H14 113.385
C4 C6 H12 117.489 C4 C6 H13 113.385
C5 C3 H9 122.486 C5 C4 H10 122.486
C6 C3 H9 122.486 C6 C4 H10 122.486
H11 C5 H14 110.939 H12 C6 H13 110.939

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