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

CCSD(T)=FULL/cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.6745   0.6745 0.0000 0.0000
C2 0.0000 0.0000 -0.5297   -0.5297 0.0000 0.0000
H3 0.0000 0.9347 -1.1088   -1.1088 0.9347 0.0000
H4 0.0000 -0.9347 -1.1088   -1.1088 -0.9347 0.0000
Atom - Atom Distances (Å)
  O1 C2 H3 H4
O1 1.2042 2.0134 2.0134
C2 1.2042 1.0996 1.0996
H3 2.0134 1.0996 1.8695
H4 2.0134 1.0996 1.8695
Maximum atom distance is 2.0134Å 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 121.779 O1 C2 H4 121.779
H3 C2 H4 116.443

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