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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

HF/aug-cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7322 0.0000 -0.3234   0.0000 0.7322 -0.3234
C2 -0.7322 0.0000 -0.3234   0.0000 -0.7322 -0.3234
C3 0.0000 1.1248 0.3146   1.1248 0.0000 0.3146
C4 0.0000 -1.1248 0.3146   -1.1248 0.0000 0.3146
H5 1.4325 0.0000 -1.1280   0.0000 1.4325 -1.1280
H6 -1.4325 0.0000 -1.1280   0.0000 -1.4325 -1.1280
H7 0.0000 2.0646 -0.2092   2.0646 0.0000 -0.2092
H8 0.0000 -2.0646 -0.2092   -2.0646 0.0000 -0.2092
H9 0.0000 1.2199 1.3900   1.2199 0.0000 1.3900
H10 0.0000 -1.2199 1.3900   -1.2199 0.0000 1.3900
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4645 1.4861 1.4861 1.0667 2.3095 2.1936 2.1936 2.2271 2.2271
C2 1.4645 1.4861 1.4861 2.3095 1.0667 2.1936 2.1936 2.2271 2.2271
C3 1.4861 1.4861 2.2497 2.3235 2.3235 1.0758 3.2321 1.0796 2.5796
C4 1.4861 1.4861 2.2497 2.3235 2.3235 3.2321 1.0758 2.5796 1.0796
H5 1.0667 2.3095 2.3235 2.3235 2.8651 2.6756 2.6756 3.1434 3.1434
H6 2.3095 1.0667 2.3235 2.3235 2.8651 2.6756 2.6756 3.1434 3.1434
H7 2.1936 2.1936 1.0758 3.2321 2.6756 2.6756 4.1291 1.8085 3.6531
H8 2.1936 2.1936 3.2321 1.0758 2.6756 2.6756 4.1291 3.6531 1.8085
H9 2.2271 2.2271 1.0796 2.5796 3.1434 3.1434 1.8085 3.6531 2.4398
H10 2.2271 2.2271 2.5796 1.0796 3.1434 3.1434 3.6531 1.8085 2.4398
Maximum atom distance is 4.1291Å 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 60.480 C1 C2 C4 60.480
C1 C3 C2 59.041 C1 C4 C2 59.041
C2 C1 C3 60.480 C2 C1 C4 60.480
C3 C1 C4 98.385 C3 C2 C4 98.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 131.034 C1 C3 H7 116.882
C1 C3 H9 119.624 C1 C4 H8 116.882
C1 C4 H10 119.624 C2 C1 H5 131.034
C2 C3 H7 116.882 C2 C3 H9 119.624
C2 C4 H8 116.882 C2 C4 H10 119.624
C3 C1 H5 130.340 C3 C2 H6 130.340
C4 C1 H5 130.340 C4 C2 H6 130.340
H7 C3 H9 114.080 H8 C4 H10 114.080

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