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Geometry for C5H6 (Bicyclo[2.1.0]pent-2-ene) 1A' CS

1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N

MP2/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2711 1.0551 0.6826   0.5405 -0.4973 1.0551
C2 -0.2711 1.0551 -0.6826   -0.7344 -0.0090 1.0551
C3 -0.2711 -0.4646 0.7681   0.6204 -0.5279 -0.4646
C4 -0.2711 -0.4646 -0.7681   -0.8143 0.0216 -0.4646
C5 0.9321 -1.0043 0.0000   0.3333 0.8704 -1.0043
H6 -0.1126 1.8334 1.4372   1.3019 -0.6192 1.8334
H7 -0.1126 1.8334 -1.4372   -1.3824 0.4089 1.8334
H8 -0.8861 -1.1033 1.4065   0.9966 -1.3305 -1.1033
H9 -0.8861 -1.1033 -1.4065   -1.6303 -0.3244 -1.1033
H10 1.8623 -0.4242 0.0000   0.6660 1.7391 -0.4242
H11 1.0484 -2.0966 0.0000   0.3750 0.9791 -2.0966
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3653 1.5221 2.1010 2.4809 1.0955 2.2637 2.3581 3.0661 2.6843 3.4843
C2 1.3653 2.1010 1.5221 2.4809 2.2637 1.0955 3.0661 2.3581 2.6843 3.4843
C3 1.5221 2.1010 1.5362 1.5261 2.3987 3.1889 1.0925 2.3484 2.2678 2.2349
C4 2.1010 1.5221 1.5362 1.5261 3.1889 2.3987 2.3484 1.0925 2.2678 2.2349
C5 2.4809 2.4809 1.5261 1.5261 3.3481 3.3481 2.3008 2.3008 1.0963 1.0985
H6 1.0955 2.2637 2.3987 3.1889 3.3481 2.8744 3.0370 4.1604 3.3260 4.3426
H7 2.2637 1.0955 3.1889 2.3987 3.3481 2.8744 4.1604 3.0370 3.3260 4.3426
H8 2.3581 3.0661 1.0925 2.3484 2.3008 3.0370 4.1604 2.8130 3.1611 2.5898
H9 3.0661 2.3581 2.3484 1.0925 2.3008 4.1604 3.0370 2.8130 3.1611 2.5898
H10 2.6843 2.6843 2.2678 2.2678 1.0963 3.3260 3.3260 3.1611 3.1611 1.8599
H11 3.4843 3.4843 2.2349 2.2349 1.0985 4.3426 4.3426 2.5898 2.5898 1.8599
Maximum atom distance is 4.3426Å between atoms H6 and H11.
picture of Bicyclo[2.1.0]pent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 93.220 C1 C3 C4 86.780
C1 C3 C5 108.957 C2 C1 C3 93.220
C2 C4 C3 86.780 C2 C4 C5 108.957
C3 C4 C5 59.779 C3 C5 C4 60.442
C4 C3 C5 59.779
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.533 C1 C3 H8 128.060
C2 C1 H6 133.533 C2 C4 H9 128.060
C3 C1 H6 132.113 C3 C4 H9 125.753
C3 C5 H10 118.802 C3 C5 H11 115.798
C4 C2 H7 132.113 C4 C3 H8 125.753
C4 C5 H10 118.802 C4 C5 H11 115.798
C5 C3 H8 122.081 C5 C4 H9 122.081
H10 C5 H11 115.870

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