return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
Molecule problem. Defaulted to H2CO
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for () 1A1 C2V

1910171554
InChI=1S/CH2O/c1-2/h1H2 INChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N

PBE1PBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.6717   0.6717 0.0000 0.0000
C2 0.0000 0.0000 -0.5243   -0.5243 0.0000 0.0000
H3 0.0000 0.9404 -1.1139   -1.1139 0.9404 0.0000
H4 0.0000 -0.9404 -1.1139   -1.1139 -0.9404 0.0000
Atom - Atom Distances (Å)
  O1 C2 H3 H4
O1 1.1960 2.0180 2.0180
C2 1.1960 1.1099 1.1099
H3 2.0180 1.1099 1.8807
H4 2.0180 1.1099 1.8807
Maximum atom distance is 2.0180Å between atoms O1 and H3.
picture of
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H3 122.085 O1 C2 H4 122.085
H3 C2 H4 115.830

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