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
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Geometry for () 1A1 C2V

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

B2PLYP=FULLultrafine/6-311G**


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.6759
C2 0.0000 0.0000 -0.5283
H3 0.0000 0.9362 -1.1186
H4 0.0000 -0.9362 -1.1186
Atom - Atom Distances (Å)
  O1 C2 H3 H4
O1 1.2041 2.0240 2.0240
C2 1.2041 1.1067 1.1067
H3 2.0240 1.1067 1.8723
H4 2.0240 1.1067 1.8723
Maximum atom distance is 2.0240Å between atoms O1 and H3.
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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 122.234 O1 C2 H4 122.234
H3 C2 H4 115.532

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