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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

mPW1PW91/aug-cc-pVDZ


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0784 0.1276   1.0784 0.0000 0.1276
C2 0.0000 -1.0784 0.1276   -1.0784 0.0000 0.1276
C3 -1.0784 0.0000 -0.1276   0.0000 -1.0784 -0.1276
C4 1.0784 0.0000 -0.1276   0.0000 1.0784 -0.1276
H5 0.0000 1.4046 1.1753   1.4046 0.0000 1.1753
H6 0.0000 1.9671 -0.5144   1.9671 0.0000 -0.5144
H7 0.0000 -1.4046 1.1753   -1.4046 0.0000 1.1753
H8 0.0000 -1.9671 -0.5144   -1.9671 0.0000 -0.5144
H9 -1.4046 0.0000 -1.1753   0.0000 -1.4046 -1.1753
H10 -1.9671 0.0000 0.5144   0.0000 -1.9671 0.5144
H11 1.4046 0.0000 -1.1753   0.0000 1.4046 -1.1753
H12 1.9671 0.0000 0.5144   0.0000 1.9671 0.5144
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 2.1567 1.5462 1.5462 1.0972 1.0964 2.6949 3.1124 2.1985 2.2764 2.1985 2.2764
C2 2.1567 1.5462 1.5462 2.6949 3.1124 1.0972 1.0964 2.1985 2.2764 2.1985 2.2764
C3 1.5462 1.5462 2.1567 2.1985 2.2764 2.1985 2.2764 1.0972 1.0964 2.6949 3.1124
C4 1.5462 1.5462 2.1567 2.1985 2.2764 2.1985 2.2764 2.6949 3.1124 1.0972 1.0964
H5 1.0972 2.6949 2.1985 2.1985 1.7808 2.8092 3.7714 3.0775 2.5058 3.0775 2.5058
H6 1.0964 3.1124 2.2764 2.2764 1.7808 3.7714 3.9342 2.5058 2.9660 2.5058 2.9660
H7 2.6949 1.0972 2.1985 2.1985 2.8092 3.7714 1.7808 3.0775 2.5058 3.0775 2.5058
H8 3.1124 1.0964 2.2764 2.2764 3.7714 3.9342 1.7808 2.5058 2.9660 2.5058 2.9660
H9 2.1985 2.1985 1.0972 2.6949 3.0775 2.5058 3.0775 2.5058 1.7808 2.8092 3.7714
H10 2.2764 2.2764 1.0964 3.1124 2.5058 2.9660 2.5058 2.9660 1.7808 3.7714 3.9342
H11 2.1985 2.1985 2.6949 1.0972 3.0775 2.5058 3.0775 2.5058 2.8092 3.7714 1.7808
H12 2.2764 2.2764 3.1124 1.0964 2.5058 2.9660 2.5058 2.9660 3.7714 3.9342 1.7808
Maximum atom distance is 3.9342Å 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 88.438 C1 C4 C2 88.438
C3 C1 C4 88.438 C3 C2 C4 88.438
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 111.408 C1 C3 H10 117.945
C1 C4 H11 111.408 C1 C4 H12 117.945
C2 C3 H9 111.408 C2 C3 H10 117.945
C2 C4 H11 111.408 C2 C4 H12 117.945
C3 C1 H5 111.408 C3 C1 H6 117.945
C3 C2 H7 111.408 C3 C2 H8 117.945
C4 C1 H5 111.408 C4 C1 H6 117.945
C4 C2 H7 111.408 C4 C2 H8 117.945
H5 C1 H6 108.549 H7 C2 H8 108.549
H9 C3 H10 108.549 H11 C4 H12 108.549

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