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 C4H8 (cyclobutane) 1A1 D2D

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

QCISD/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 1.0861 0.1415   1.0861 0.0000 0.1415
C2 0.0000 -1.0861 0.1415   -1.0861 0.0000 0.1415
C3 -1.0861 0.0000 -0.1415   0.0000 -1.0861 -0.1415
C4 1.0861 0.0000 -0.1415   0.0000 1.0861 -0.1415
H5 0.0000 1.3778 1.2057   1.3778 0.0000 1.2057
H6 0.0000 1.9955 -0.4807   1.9955 0.0000 -0.4807
H7 0.0000 -1.3778 1.2057   -1.3778 0.0000 1.2057
H8 0.0000 -1.9955 -0.4807   -1.9955 0.0000 -0.4807
H9 -1.3778 0.0000 -1.2057   0.0000 -1.3778 -1.2057
H10 -1.9955 0.0000 0.4807   0.0000 -1.9955 0.4807
H11 1.3778 0.0000 -1.2057   0.0000 1.3778 -1.2057
H12 1.9955 0.0000 0.4807   0.0000 1.9955 0.4807
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 2.1722 1.5618 1.5618 1.1035 1.1019 2.6839 3.1438 2.2120 2.2971 2.2120 2.2971
C2 2.1722 1.5618 1.5618 2.6839 3.1438 1.1035 1.1019 2.2120 2.2971 2.2120 2.2971
C3 1.5618 1.5618 2.1722 2.2120 2.2971 2.2120 2.2971 1.1035 1.1019 2.6839 3.1438
C4 1.5618 1.5618 2.1722 2.2120 2.2971 2.2120 2.2971 2.6839 3.1438 1.1035 1.1019
H5 1.1035 2.6839 2.2120 2.2120 1.7960 2.7556 3.7714 3.1003 2.5310 3.1003 2.5310
H6 1.1019 3.1438 2.2971 2.2971 1.7960 3.7714 3.9911 2.5310 2.9814 2.5310 2.9814
H7 2.6839 1.1035 2.2120 2.2120 2.7556 3.7714 1.7960 3.1003 2.5310 3.1003 2.5310
H8 3.1438 1.1019 2.2971 2.2971 3.7714 3.9911 1.7960 2.5310 2.9814 2.5310 2.9814
H9 2.2120 2.2120 1.1035 2.6839 3.1003 2.5310 3.1003 2.5310 1.7960 2.7556 3.7714
H10 2.2971 2.2971 1.1019 3.1438 2.5310 2.9814 2.5310 2.9814 1.7960 3.7714 3.9911
H11 2.2120 2.2120 2.6839 1.1035 3.1003 2.5310 3.1003 2.5310 2.7556 3.7714 1.7960
H12 2.2971 2.2971 3.1438 1.1019 2.5310 2.9814 2.5310 2.9814 3.7714 3.9911 1.7960
Maximum atom distance is 3.9911Å 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 88.119 C1 C4 C2 88.119
C3 C1 C4 88.119 C3 C2 C4 88.119
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 111.012 C1 C3 H10 118.140
C1 C4 H11 111.012 C1 C4 H12 118.140
C2 C3 H9 111.012 C2 C3 H10 118.140
C2 C4 H11 111.012 C2 C4 H12 118.140
C3 C1 H5 111.012 C3 C1 H6 118.140
C3 C2 H7 111.012 C3 C2 H8 118.140
C4 C1 H5 111.012 C4 C1 H6 118.140
C4 C2 H7 111.012 C4 C2 H8 118.140
H5 C1 H6 109.052 H7 C2 H8 109.052
H9 C3 H10 109.052 H11 C4 H12 109.052

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