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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

B3PW91/cc-pVTZ


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0772 0.1277   -0.0220 1.0770 0.1277
C2 0.0000 -1.0772 0.1277   0.0220 -1.0770 0.1277
C3 -1.0772 0.0000 -0.1277   -1.0770 -0.0220 -0.1277
C4 1.0772 0.0000 -0.1277   1.0770 0.0220 -0.1277
H5 0.0000 1.4029 1.1695   -0.0286 1.4026 1.1695
H6 0.0000 1.9616 -0.5101   -0.0400 1.9612 -0.5101
H7 0.0000 -1.4029 1.1695   0.0286 -1.4026 1.1695
H8 0.0000 -1.9616 -0.5101   0.0400 -1.9612 -0.5101
H9 -1.4029 0.0000 -1.1695   -1.4026 -0.0286 -1.1695
H10 -1.9616 0.0000 0.5101   -1.9612 -0.0400 0.5101
H11 1.4029 0.0000 -1.1695   1.4026 0.0286 -1.1695
H12 1.9616 0.0000 0.5101   1.9612 0.0400 0.5101
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 2.1544 1.5447 1.5447 1.0915 1.0904 2.6900 3.1050 2.1935 2.2704 2.1935 2.2704
C2 2.1544 1.5447 1.5447 2.6900 3.1050 1.0915 1.0904 2.1935 2.2704 2.1935 2.2704
C3 1.5447 1.5447 2.1544 2.1935 2.2704 2.1935 2.2704 1.0915 1.0904 2.6900 3.1050
C4 1.5447 1.5447 2.1544 2.1935 2.2704 2.1935 2.2704 2.6900 3.1050 1.0915 1.0904
H5 1.0915 2.6900 2.1935 2.1935 1.7700 2.8059 3.7605 3.0671 2.5002 3.0671 2.5002
H6 1.0904 3.1050 2.2704 2.2704 1.7700 3.7605 3.9232 2.5002 2.9558 2.5002 2.9558
H7 2.6900 1.0915 2.1935 2.1935 2.8059 3.7605 1.7700 3.0671 2.5002 3.0671 2.5002
H8 3.1050 1.0904 2.2704 2.2704 3.7605 3.9232 1.7700 2.5002 2.9558 2.5002 2.9558
H9 2.1935 2.1935 1.0915 2.6900 3.0671 2.5002 3.0671 2.5002 1.7700 2.8059 3.7605
H10 2.2704 2.2704 1.0904 3.1050 2.5002 2.9558 2.5002 2.9558 1.7700 3.7605 3.9232
H11 2.1935 2.1935 2.6900 1.0915 3.0671 2.5002 3.0671 2.5002 2.8059 3.7605 1.7700
H12 2.2704 2.2704 3.1050 1.0904 2.5002 2.9558 2.5002 2.9558 3.7605 3.9232 1.7700
Maximum atom distance is 3.9232Å 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 88.433 C1 C4 C2 88.433
C3 C1 C4 88.433 C3 C2 C4 88.433
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 111.466 C1 C3 H10 117.962
C1 C4 H11 111.466 C1 C4 H12 117.962
C2 C3 H9 111.466 C2 C3 H10 117.962
C2 C4 H11 111.466 C2 C4 H12 117.962
C3 C1 H5 111.466 C3 C1 H6 117.962
C3 C2 H7 111.466 C3 C2 H8 117.962
C4 C1 H5 111.466 C4 C1 H6 117.962
C4 C2 H7 111.466 C4 C2 H8 117.962
H5 C1 H6 108.436 H7 C2 H8 108.436
H9 C3 H10 108.436 H11 C4 H12 108.436

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