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

B2PLYP=FULLultrafine/daug-cc-pVDZ


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.6797
C2 0.0000 0.0000 -0.5335
H3 0.0000 0.9439 -1.1182
H4 0.0000 -0.9439 -1.1182
Atom - Atom Distances (Å)
  O1 C2 H3 H4
O1 1.2132 2.0306 2.0306
C2 1.2132 1.1104 1.1104
H3 2.0306 1.1104 1.8879
H4 2.0306 1.1104 1.8879
Maximum atom distance is 2.0306Å 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 121.776 O1 C2 H4 121.776
H3 C2 H4 116.449

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