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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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3867   0.3867 0.0000 0.0000
O2 0.0000 0.0000 1.5989   1.5989 0.0000 0.0000
C3 0.0000 0.7865 -0.8675   -0.8675 0.7865 0.0000
C4 0.0000 -0.7865 -0.8675   -0.8675 -0.7865 0.0000
H5 0.9196 1.2993 -1.1755   -1.1755 1.2993 0.9196
H6 -0.9196 1.2993 -1.1755   -1.1755 1.2993 -0.9196
H7 -0.9196 -1.2993 -1.1755   -1.1755 -1.2993 -0.9196
H8 0.9196 -1.2993 -1.1755   -1.1755 -1.2993 0.9196
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8
C1 1.2123 1.4803 1.4803 2.2303 2.2303 2.2303 2.2303
O2 1.2123 2.5888 2.5888 3.1987 3.1987 3.1987 3.1987
C3 1.4803 2.5888 1.5730 1.0971 1.0971 2.3002 2.3002
C4 1.4803 2.5888 1.5730 2.3002 2.3002 1.0971 1.0971
H5 2.2303 3.1987 1.0971 2.3002 1.8393 3.1836 2.5986
H6 2.2303 3.1987 1.0971 2.3002 1.8393 2.5986 3.1836
H7 2.2303 3.1987 2.3002 1.0971 3.1836 2.5986 1.8393
H8 2.2303 3.1987 2.3002 1.0971 2.5986 3.1836 1.8393
Maximum atom distance is 3.1987Å 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 57.907 C1 C4 C3 57.907
O2 C1 C3 147.907 O2 C1 C4 147.907
C3 C1 C4 64.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 119.092 C1 C3 H6 119.092
C1 C4 H7 119.092 C1 C4 H8 119.092
C3 C4 H7 117.867 C3 C4 H8 117.867
C4 C3 H5 117.867 C4 C3 H6 117.867
H5 C3 H6 113.915 H7 C4 H8 113.915

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