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 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

B3LYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2678 1.0585 0.6721   1.0851 0.6721 0.1210
C2 -0.2678 1.0585 -0.6721   1.0851 -0.6721 0.1210
C3 -0.2678 -0.4606 0.7608   -0.3372 0.7608 -0.4125
C4 -0.2678 -0.4606 -0.7608   -0.3372 -0.7608 -0.4125
C5 0.9252 -1.0162 0.0000   -1.2764 0.0000 0.5094
H6 -0.1229 1.8292 1.4244   1.7559 1.4244 0.5274
H7 -0.1229 1.8292 -1.4244   1.7559 -1.4244 0.5274
H8 -0.8859 -1.0815 1.4010   -0.7015 1.4010 -1.2094
H9 -0.8859 -1.0815 -1.4010   -0.7015 -1.4010 -1.2094
H10 1.8671 -0.4705 0.0000   -1.0963 0.0000 1.5829
H11 1.0268 -2.1023 0.0000   -2.3290 0.0000 0.2230
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3442 1.5216 2.0882 2.4858 1.0868 2.2384 2.3437 3.0429 2.7106 3.4811
C2 1.3442 2.0882 1.5216 2.4858 2.2384 1.0868 3.0429 2.3437 2.7106 3.4811
C3 1.5216 2.0882 1.5215 1.5202 2.3885 3.1685 1.0851 2.3325 2.2664 2.2248
C4 2.0882 1.5216 1.5215 1.5202 3.1685 2.3885 2.3325 1.0851 2.2664 2.2248
C5 2.4858 2.4858 1.5202 1.5202 3.3502 3.3502 2.2907 2.2907 1.0885 1.0908
H6 1.0868 2.2384 2.3885 3.1685 3.3502 2.8488 3.0092 4.1277 3.3582 4.3368
H7 2.2384 1.0868 3.1685 2.3885 3.3502 2.8488 4.1277 3.0092 3.3582 4.3368
H8 2.3437 3.0429 1.0851 2.3325 2.2907 3.0092 4.1277 2.8019 3.1488 2.5813
H9 3.0429 2.3437 2.3325 1.0851 2.2907 4.1277 3.0092 2.8019 3.1488 2.5813
H10 2.7106 2.7106 2.2664 2.2664 1.0885 3.3582 3.3582 3.1488 3.1488 1.8354
H11 3.4811 3.4811 2.2248 2.2248 1.0908 4.3368 4.3368 2.5813 2.5813 1.8354
Maximum atom distance is 4.3368Å 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 93.341 C1 C3 C4 86.659
C1 C3 C5 109.617 C2 C1 C3 93.341
C2 C4 C3 86.659 C2 C4 C5 109.617
C3 C4 C5 59.970 C3 C5 C4 60.059
C4 C3 C5 59.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.808 C1 C3 H8 127.276
C2 C1 H6 133.808 C2 C4 H9 127.276
C3 C1 H6 131.888 C3 C4 H9 126.155
C3 C5 H10 119.726 C3 C5 H11 115.911
C4 C2 H7 131.888 C4 C3 H8 126.155
C4 C5 H10 119.726 C4 C5 H11 115.911
C5 C3 H8 122.218 C5 C4 H9 122.218
H10 C5 H11 114.746

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