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Geometry for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene) 1Ag D2H

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

HF/aug-cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6473 0.0000   0.0000 0.6473 0.0000
C2 0.0000 -0.6473 0.0000   0.0000 -0.6473 0.0000
C3 1.5183 -0.7969 0.0000   1.5183 -0.7969 0.0000
C4 1.5183 0.7969 0.0000   1.5183 0.7969 0.0000
C5 -1.5183 0.7969 0.0000   -1.5183 0.7969 0.0000
C6 -1.5183 -0.7969 0.0000   -1.5183 -0.7969 0.0000
H7 -1.9614 -1.2454 0.8806   -1.9614 -1.2454 0.8806
H8 -1.9614 -1.2454 -0.8806   -1.9614 -1.2454 -0.8806
H9 -1.9614 1.2454 0.8806   -1.9614 1.2454 0.8806
H10 -1.9614 1.2454 -0.8806   -1.9614 1.2454 -0.8806
H11 1.9614 -1.2454 0.8806   1.9614 -1.2454 0.8806
H12 1.9614 -1.2454 -0.8806   1.9614 -1.2454 -0.8806
H13 1.9614 1.2454 0.8806   1.9614 1.2454 0.8806
H14 1.9614 1.2454 -0.8806   1.9614 1.2454 -0.8806
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2947 2.0955 1.5256 1.5256 2.0955 2.8644 2.8644 2.2316 2.2316 2.8644 2.8644 2.2316 2.2316
C2 1.2947 1.5256 2.0955 2.0955 1.5256 2.2316 2.2316 2.8644 2.8644 2.2316 2.2316 2.8644 2.8644
C3 2.0955 1.5256 1.5938 3.4294 3.0365 3.6173 3.6173 4.1297 4.1297 1.0830 1.0830 2.2678 2.2678
C4 1.5256 2.0955 1.5938 3.0365 3.4294 4.1297 4.1297 3.6173 3.6173 2.2678 2.2678 1.0830 1.0830
C5 1.5256 2.0955 3.4294 3.0365 1.5938 2.2678 2.2678 1.0830 1.0830 4.1297 4.1297 3.6173 3.6173
C6 2.0955 1.5256 3.0365 3.4294 1.5938 1.0830 1.0830 2.2678 2.2678 3.6173 3.6173 4.1297 4.1297
H7 2.8644 2.2316 3.6173 4.1297 2.2678 1.0830 1.7612 2.4908 3.0506 3.9228 4.3000 4.6467 4.9693
H8 2.8644 2.2316 3.6173 4.1297 2.2678 1.0830 1.7612 3.0506 2.4908 4.3000 3.9228 4.9693 4.6467
H9 2.2316 2.8644 4.1297 3.6173 1.0830 2.2678 2.4908 3.0506 1.7612 4.6467 4.9693 3.9228 4.3000
H10 2.2316 2.8644 4.1297 3.6173 1.0830 2.2678 3.0506 2.4908 1.7612 4.9693 4.6467 4.3000 3.9228
H11 2.8644 2.2316 1.0830 2.2678 4.1297 3.6173 3.9228 4.3000 4.6467 4.9693 1.7612 2.4908 3.0506
H12 2.8644 2.2316 1.0830 2.2678 4.1297 3.6173 4.3000 3.9228 4.9693 4.6467 1.7612 3.0506 2.4908
H13 2.2316 2.8644 2.2678 1.0830 3.6173 4.1297 4.6467 4.9693 3.9228 4.3000 2.4908 3.0506 1.7612
H14 2.2316 2.8644 2.2678 1.0830 3.6173 4.1297 4.9693 4.6467 4.3000 3.9228 3.0506 2.4908 1.7612
Maximum atom distance is 4.9693Å between atoms H7 and H14.
picture of Bicyclo[2.2.0]hex-1(4)-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 95.625 C1 C2 C6 95.625
C1 C4 C3 84.375 C1 C5 C6 84.375
C2 C1 C4 95.625 C2 C1 C5 95.625
C2 C3 C4 84.375 C2 C6 C5 84.375
C3 C2 C6 168.749 C4 C1 C5 168.749
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H13 116.600 C1 C4 H14 116.600
C1 C5 H9 116.600 C1 C5 H10 116.600
C2 C3 H11 116.600 C2 C3 H12 116.600
C2 C6 H7 116.600 C2 C6 H8 116.600
C3 C4 H13 114.465 C3 C4 H14 114.465
C4 C3 H11 114.465 C4 C3 H12 114.465
C5 C6 H7 114.465 C5 C6 H8 114.465
C6 C5 H9 114.465 C6 C5 H10 114.465
H7 C6 H8 108.795 H9 C5 H10 108.795
H11 C3 H12 108.795 H13 C4 H14 108.795

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