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

mPW1PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5258   0.0000 0.5258 0.0000
O2 0.0000 1.1656 -0.2451   1.1647 -0.2451 0.0462
O3 0.0000 -1.1656 -0.2451   -1.1647 -0.2451 -0.0462
H4 -0.8893 -0.0781 1.1625   -0.0427 1.1625 -0.8917
H5 0.8893 0.0781 1.1625   0.0427 1.1625 0.8917
H6 -0.8011 1.1518 -0.7795   1.1827 -0.7795 -0.7548
H7 0.8011 -1.1518 -0.7795   -1.1827 -0.7795 0.7548
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.3975 1.3975 1.0965 1.0965 1.9163 1.9163
O2 1.3975 2.3312 2.0782 1.9887 0.9631 2.5096
O3 1.3975 2.3312 1.9887 2.0782 2.5096 0.9631
H4 1.0965 2.0782 1.9887 1.7855 2.3003 2.7896
H5 1.0965 1.9887 2.0782 1.7855 2.7896 2.3003
H6 1.9163 0.9631 2.5096 2.3003 2.7896 2.8061
H7 1.9163 2.5096 0.9631 2.7896 2.3003 2.8061
Maximum atom distance is 2.8061Å 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 113.042
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 107.106 C1 O3 H7 107.106
O2 C1 H4 112.313 O2 C1 H5 105.122
O3 C1 H4 105.122 O3 C1 H5 112.313
H4 C1 H5 109.015

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