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Geometry for C3H4O (Cyclopropanone) 1A1 C2V

1910171554
InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2 INChIKey=VBBRYJMZLIYUJQ-UHFFFAOYSA-N

B3LYP/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 0.0000 0.3860   0.3860 0.0000 0.0000
O2 0.0000 0.0000 1.5806   1.5806 0.0000 0.0000
C3 0.0000 0.7851 -0.8593   -0.8593 0.7851 0.0000
C4 0.0000 -0.7851 -0.8593   -0.8593 -0.7851 0.0000
H5 0.9131 1.2903 -1.1622   -1.1622 1.2903 0.9131
H6 -0.9131 1.2903 -1.1622   -1.1622 1.2903 -0.9131
H7 -0.9131 -1.2903 -1.1622   -1.1622 -1.2903 -0.9131
H8 0.9131 -1.2903 -1.1622   -1.1622 -1.2903 0.9131
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8
C1 1.1946 1.4721 1.4721 2.2126 2.2126 2.2126 2.2126
O2 1.1946 2.5630 2.5630 3.1657 3.1657 3.1657 3.1657
C3 1.4721 2.5630 1.5702 1.0866 1.0866 2.2875 2.2875
C4 1.4721 2.5630 1.5702 2.2875 2.2875 1.0866 1.0866
H5 2.2126 3.1657 1.0866 2.2875 1.8261 3.1614 2.5806
H6 2.2126 3.1657 1.0866 2.2875 1.8261 2.5806 3.1614
H7 2.2126 3.1657 2.2875 1.0866 3.1614 2.5806 1.8261
H8 2.2126 3.1657 2.2875 1.0866 2.5806 3.1614 1.8261
Maximum atom distance is 3.1657Å between atoms O2 and H5.
picture of Cyclopropanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 57.769 C1 C4 C3 57.769
O2 C1 C3 147.769 O2 C1 C4 147.769
C3 C1 C4 64.463
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.935 C1 C3 H6 118.935
C1 C4 H7 118.935 C1 C4 H8 118.935
C3 C4 H7 117.706 C3 C4 H8 117.706
C4 C3 H5 117.706 C4 C3 H6 117.706
H5 C3 H6 114.344 H7 C4 H8 114.344

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