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Geometry for C4H8 (cyclobutane) 1A1 D2D

1910171554
InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 INChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.1028 0.1142   0.5596 0.9502 0.1142
C2 0.0000 -1.1028 0.1142   -0.5596 -0.9502 0.1142
C3 -1.1028 0.0000 -0.1142   -0.9502 0.5596 -0.1142
C4 1.1028 0.0000 -0.1142   0.9502 -0.5596 -0.1142
H5 0.0000 1.4554 1.1490   0.7385 1.2541 1.1490
H6 0.0000 1.9535 -0.5697   0.9913 1.6833 -0.5697
H7 0.0000 -1.4554 1.1490   -0.7385 -1.2541 1.1490
H8 0.0000 -1.9535 -0.5697   -0.9913 -1.6833 -0.5697
H9 -1.4554 0.0000 -1.1490   -1.2541 0.7385 -1.1490
H10 -1.9535 0.0000 0.5697   -1.6833 0.9913 0.5697
H11 1.4554 0.0000 -1.1490   1.2541 -0.7385 -1.1490
H12 1.9535 0.0000 0.5697   1.6833 -0.9913 0.5697
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 2.2056 1.5762 1.5762 1.0933 1.0916 2.7596 3.1319 2.2203 2.2891 2.2203 2.2891
C2 2.2056 1.5762 1.5762 2.7596 3.1319 1.0933 1.0916 2.2203 2.2891 2.2203 2.2891
C3 1.5762 1.5762 2.2056 2.2203 2.2891 2.2203 2.2891 1.0933 1.0916 2.7596 3.1319
C4 1.5762 1.5762 2.2056 2.2203 2.2891 2.2203 2.2891 2.7596 3.1319 1.0933 1.0916
H5 1.0933 2.7596 2.2203 2.2203 1.7895 2.9108 3.8177 3.0850 2.5040 3.0850 2.5040
H6 1.0916 3.1319 2.2891 2.2891 1.7895 3.8177 3.9071 2.5040 2.9885 2.5040 2.9885
H7 2.7596 1.0933 2.2203 2.2203 2.9108 3.8177 1.7895 3.0850 2.5040 3.0850 2.5040
H8 3.1319 1.0916 2.2891 2.2891 3.8177 3.9071 1.7895 2.5040 2.9885 2.5040 2.9885
H9 2.2203 2.2203 1.0933 2.7596 3.0850 2.5040 3.0850 2.5040 1.7895 2.9108 3.8177
H10 2.2891 2.2891 1.0916 3.1319 2.5040 2.9885 2.5040 2.9885 1.7895 3.8177 3.9071
H11 2.2203 2.2203 2.7596 1.0933 3.0850 2.5040 3.0850 2.5040 2.9108 3.8177 1.7895
H12 2.2891 2.2891 3.1319 1.0916 2.5040 2.9885 2.5040 2.9885 3.8177 3.9071 1.7895
Maximum atom distance is 3.9071Å between atoms H6 and H8.
picture of cyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 88.797 C1 C4 C2 88.797
C3 C1 C4 88.797 C3 C2 C4 88.797
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 111.272 C1 C3 H10 117.035
C1 C4 H11 111.272 C1 C4 H12 117.035
C2 C3 H9 111.272 C2 C3 H10 117.035
C2 C4 H11 111.272 C2 C4 H12 117.035
C3 C1 H5 111.272 C3 C1 H6 117.035
C3 C2 H7 111.272 C3 C2 H8 117.035
C4 C1 H5 111.272 C4 C1 H6 117.035
C4 C2 H7 111.272 C4 C2 H8 117.035
H5 C1 H6 109.977 H7 C2 H8 109.977
H9 C3 H10 109.977 H11 C4 H12 109.977

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