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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

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2675 1.0544 0.6710   0.5340 -0.4863 1.0544
C2 -0.2675 1.0544 -0.6710   -0.7222 -0.0144 1.0544
C3 -0.2675 -0.4603 0.7587   0.6162 -0.5172 -0.4603
C4 -0.2675 -0.4603 -0.7587   -0.8043 0.0165 -0.4603
C5 0.9249 -1.0103 0.0000   0.3253 0.8658 -1.0103
H6 -0.1272 1.8246 1.4218   1.2862 -0.6191 1.8246
H7 -0.1272 1.8246 -1.4218   -1.3757 0.3810 1.8246
H8 -0.8840 -1.0828 1.3957   0.9957 -1.3184 -1.0828
H9 -0.8840 -1.0828 -1.3957   -1.6175 -0.3367 -1.0828
H10 1.8611 -0.4568 0.0000   0.6546 1.7422 -0.4568
H11 1.0311 -2.0945 0.0000   0.3626 0.9652 -2.0945
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3419 1.5172 2.0829 2.4769 1.0847 2.2344 2.3395 3.0363 2.6953 3.4716
C2 1.3419 2.0829 1.5172 2.4769 2.2344 1.0847 3.0363 2.3395 2.6953 3.4716
C3 1.5172 2.0829 1.5175 1.5165 2.3832 3.1615 1.0833 2.3258 2.2598 2.2209
C4 2.0829 1.5172 1.5175 1.5165 3.1615 2.3832 2.3258 1.0833 2.2598 2.2209
C5 2.4769 2.4769 1.5165 1.5165 3.3414 3.3414 2.2859 2.2859 1.0877 1.0893
H6 1.0847 2.2344 2.3832 3.1615 3.3414 2.8436 3.0044 4.1188 3.3436 4.3269
H7 2.2344 1.0847 3.1615 2.3832 3.3414 2.8436 4.1188 3.0044 3.3436 4.3269
H8 2.3395 3.0363 1.0833 2.3258 2.2859 3.0044 4.1188 2.7915 3.1426 2.5766
H9 3.0363 2.3395 2.3258 1.0833 2.2859 4.1188 3.0044 2.7915 3.1426 2.5766
H10 2.6953 2.6953 2.2598 2.2598 1.0877 3.3436 3.3436 3.1426 3.1426 1.8360
H11 3.4716 3.4716 2.2209 2.2209 1.0893 4.3269 4.3269 2.5766 2.5766 1.8360
Maximum atom distance is 4.3269Å 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 93.317 C1 C3 C4 86.683
C1 C3 C5 109.460 C2 C1 C3 93.317
C2 C4 C3 86.683 C2 C4 C5 109.460
C3 C4 C5 59.979 C3 C5 C4 60.041
C4 C3 C5 59.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.806 C1 C3 H8 127.429
C2 C1 H6 133.806 C2 C4 H9 127.429
C3 C1 H6 131.972 C3 C4 H9 126.017
C3 C5 H10 119.485 C3 C5 H11 115.953
C4 C2 H7 131.972 C4 C3 H8 126.017
C4 C5 H10 119.485 C4 C5 H11 115.953
C5 C3 H8 122.223 C5 C4 H9 122.223
H10 C5 H11 114.996

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