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

Geometry for CH2(OH)2 (methanediol) 1A C2

1910171554
InChI=1S/CH4O2/c2-1-3/h2-3H,1H2 INChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N

B3PW91/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5281   0.5277 -0.0210 0.0000
O2 0.0000 1.1695 -0.2462   -0.2460 0.0098 1.1695
O3 0.0000 -1.1695 -0.2462   -0.2460 0.0098 -1.1695
H4 -0.8913 -0.0753 1.1586   1.1223 -0.9366 -0.0753
H5 0.8913 0.0753 1.1586   1.1931 0.8446 0.0753
H6 -0.8065 1.1770 -0.7732   -0.8046 -0.7752 1.1770
H7 0.8065 -1.1770 -0.7732   -0.7405 0.8366 -1.1770
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.4026 1.4026 1.0944 1.0944 1.9311 1.9311
O2 1.4026 2.3389 2.0778 1.9913 0.9634 2.5365
O3 1.4026 2.3389 1.9913 2.0778 2.5365 0.9634
H4 1.0944 2.0778 1.9913 1.7889 2.3038 2.7979
H5 1.0944 1.9913 2.0778 1.7889 2.7979 2.3038
H6 1.9311 0.9634 2.5365 2.3038 2.7979 2.8536
H7 1.9311 2.5365 0.9634 2.7979 2.3038 2.8536
Maximum atom distance is 2.8536Å between atoms H6 and H7.
picture of methanediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 O3 112.983
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 107.969 C1 O3 H7 107.969
O2 C1 H4 112.052 O2 C1 H5 105.112
O3 C1 H4 105.112 O3 C1 H5 112.052
H4 C1 H5 109.637

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