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Geometry for C4H6 (Bicyclo[1.1.0]butane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 INChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7422 0.0000 -0.3187   0.0000 0.7422 -0.3187
C2 -0.7422 0.0000 -0.3187   0.0000 -0.7422 -0.3187
C3 0.0000 1.1342 0.3133   1.1342 0.0000 0.3133
C4 0.0000 -1.1342 0.3133   -1.1342 0.0000 0.3133
H5 1.4277 0.0000 -1.1475   0.0000 1.4277 -1.1475
H6 -1.4277 0.0000 -1.1475   0.0000 -1.4277 -1.1475
H7 0.0000 2.0789 -0.2181   2.0789 0.0000 -0.2181
H8 0.0000 -2.0789 -0.2181   -2.0789 0.0000 -0.2181
H9 0.0000 1.2301 1.3978   1.2301 0.0000 1.3978
H10 0.0000 -1.2301 1.3978   -1.2301 0.0000 1.3978
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4844 1.4955 1.4955 1.0755 2.3228 2.2097 2.2097 2.2384 2.2384
C2 1.4844 1.4955 1.4955 2.3228 1.0755 2.2097 2.2097 2.2384 2.2384
C3 1.4955 1.4955 2.2683 2.3364 2.3364 1.0839 3.2567 1.0887 2.6012
C4 1.4955 1.4955 2.2683 2.3364 2.3364 3.2567 1.0839 2.6012 1.0887
H5 1.0755 2.3228 2.3364 2.3364 2.8554 2.6877 2.6877 3.1670 3.1670
H6 2.3228 1.0755 2.3364 2.3364 2.8554 2.6877 2.6877 3.1670 3.1670
H7 2.2097 2.2097 1.0839 3.2567 2.6877 2.6877 4.1577 1.8253 3.6825
H8 2.2097 2.2097 3.2567 1.0839 2.6877 2.6877 4.1577 3.6825 1.8253
H9 2.2384 2.2384 1.0887 2.6012 3.1670 3.1670 1.8253 3.6825 2.4603
H10 2.2384 2.2384 2.6012 1.0887 3.1670 3.1670 3.6825 1.8253 2.4603
Maximum atom distance is 4.1577Å between atoms H7 and H8.
picture of Bicyclo[1.1.0]butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.247 C1 C2 C4 60.247
C1 C3 C2 59.507 C1 C4 C2 59.507
C2 C1 C3 60.247 C2 C1 C4 60.247
C3 C1 C4 98.639 C3 C2 C4 98.639
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.596 C1 C3 H7 116.983
C1 C3 H9 119.199 C1 C4 H8 116.983
C1 C4 H10 119.199 C2 C1 H5 129.596
C2 C3 H7 116.983 C2 C3 H9 119.199
C2 C4 H8 116.983 C2 C4 H10 119.199
C3 C1 H5 129.939 C3 C2 H6 129.939
C4 C1 H5 129.939 C4 C2 H6 129.939
H7 C3 H9 114.303 H8 C4 H10 114.303

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