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

MP2/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2736 1.0553 0.6832   0.5398 -0.5001 1.0553
C2 -0.2736 1.0553 -0.6832   -0.7358 -0.0107 1.0553
C3 -0.2736 -0.4664 0.7683   0.6193 -0.5306 -0.4664
C4 -0.2736 -0.4664 -0.7683   -0.8153 0.0198 -0.4664
C5 0.9392 -1.0021 0.0000   0.3364 0.8769 -1.0021
H6 -0.1181 1.8273 1.4355   1.2980 -0.6244 1.8273
H7 -0.1181 1.8273 -1.4355   -1.3826 0.4039 1.8273
H8 -0.8772 -1.1004 1.4113   1.0035 -1.3245 -1.1004
H9 -0.8772 -1.1004 -1.4113   -1.6319 -0.3135 -1.1004
H10 1.8608 -0.4212 0.0000   0.6665 1.7374 -0.4212
H11 1.0603 -2.0871 0.0000   0.3798 0.9900 -2.0871
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3663 1.5241 2.1029 2.4840 1.0891 2.2603 2.3540 3.0656 2.6837 3.4814
C2 1.3663 2.1029 1.5241 2.4840 2.2603 1.0891 3.0656 2.3540 2.6837 3.4814
C3 1.5241 2.1029 1.5366 1.5324 2.3938 3.1846 1.0862 2.3488 2.2689 2.2352
C4 2.1029 1.5241 1.5366 1.5324 3.1846 2.3938 2.3488 1.0862 2.2689 2.2352
C5 2.4840 2.4840 1.5324 1.5324 3.3442 3.3442 2.3024 2.3024 1.0894 1.0917
H6 1.0891 2.2603 2.3938 3.1846 3.3442 2.8711 3.0245 4.1535 3.3215 4.3326
H7 2.2603 1.0891 3.1846 2.3938 3.3442 2.8711 4.1535 3.0245 3.3215 4.3326
H8 2.3540 3.0656 1.0862 2.3488 2.3024 3.0245 4.1535 2.8226 3.1543 2.5922
H9 3.0656 2.3540 2.3488 1.0862 2.3024 4.1535 3.0245 2.8226 3.1543 2.5922
H10 2.6837 2.6837 2.2689 2.2689 1.0894 3.3215 3.3215 3.1543 3.1543 1.8482
H11 3.4814 3.4814 2.2352 2.2352 1.0917 4.3326 4.3326 2.5922 2.5922 1.8482
Maximum atom distance is 4.3326Å 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 93.202 C1 C3 C4 86.798
C1 C3 C5 108.725 C2 C1 C3 93.202
C2 C4 C3 86.798 C2 C4 C5 108.725
C3 C4 C5 59.909 C3 C5 C4 60.182
C4 C3 C5 59.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.694 C1 C3 H8 128.013
C2 C1 H6 133.694 C2 C4 H9 128.013
C3 C1 H6 131.998 C3 C4 H9 126.301
C3 C5 H10 118.892 C3 C5 H11 115.799
C4 C2 H7 131.998 C4 C3 H8 126.301
C4 C5 H10 118.892 C4 C5 H11 115.799
C5 C3 H8 122.182 C5 C4 H9 122.182
H10 C5 H11 115.854

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