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Geometry for C4H6 (Cyclobutene) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2 INChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N

mPW1PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6678 0.8108   0.8108 0.6678 0.0000
C2 0.0000 -0.6678 0.8108   0.8108 -0.6678 0.0000
C3 0.0000 0.7811 -0.6961   -0.6961 0.7811 0.0000
C4 0.0000 -0.7811 -0.6961   -0.6961 -0.7811 0.0000
H5 0.0000 1.4173 1.5935   1.5935 1.4173 0.0000
H6 0.0000 -1.4173 1.5935   1.5935 -1.4173 0.0000
H7 0.8878 1.2401 -1.1410   -1.1410 1.2401 0.8878
H8 -0.8878 -1.2401 -1.1410   -1.1410 -1.2401 -0.8878
H9 -0.8878 1.2401 -1.1410   -1.1410 1.2401 -0.8878
H10 0.8878 -1.2401 -1.1410   -1.1410 -1.2401 0.8878
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3356 1.5111 2.0905 1.0837 2.2272 2.2193 2.8702 2.2193 2.8702
C2 1.3356 2.0905 1.5111 2.2272 1.0837 2.8702 2.2193 2.8702 2.2193
C3 1.5111 2.0905 1.5622 2.3763 3.1741 1.0940 2.2520 1.0940 2.2520
C4 2.0905 1.5111 1.5622 3.1741 2.3763 2.2520 1.0940 2.2520 1.0940
H5 1.0837 2.2272 2.3763 3.1741 2.8347 2.8805 3.9151 2.8805 3.9151
H6 2.2272 1.0837 3.1741 2.3763 2.8347 3.9151 2.8805 3.9151 2.8805
H7 2.2193 2.8702 1.0940 2.2520 2.8805 3.9151 3.0502 1.7756 2.4802
H8 2.8702 2.2193 2.2520 1.0940 3.9151 2.8805 3.0502 2.4802 1.7756
H9 2.2193 2.8702 1.0940 2.2520 2.8805 3.9151 1.7756 2.4802 3.0502
H10 2.8702 2.2193 2.2520 1.0940 3.9151 2.8805 2.4802 1.7756 3.0502
Maximum atom distance is 3.9151Å between atoms H5 and H8.
picture of Cyclobutene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 94.301 C1 C3 C4 85.699
C2 C1 C3 94.301 C2 C4 C3 85.699
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 133.762 C1 C3 H7 115.916
C1 C3 H9 115.916 C2 C1 H5 133.762
C2 C4 H8 115.916 C2 C4 H10 115.916
C3 C1 H5 131.937 C3 C4 H8 114.806
C3 C4 H10 114.806 C4 C2 H6 131.937
C4 C3 H7 114.806 C4 C3 H9 114.806
H7 C3 H9 108.487 H8 C4 H10 108.487

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