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

MP2=FULL/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5269   0.0000 0.5269 0.0000
O2 0.0000 1.1666 -0.2455   1.1657 -0.2455 0.0469
O3 0.0000 -1.1666 -0.2455   -1.1657 -0.2455 -0.0469
H4 -0.8845 -0.0739 1.1510   -0.0383 1.1510 -0.8868
H5 0.8845 0.0739 1.1510   0.0383 1.1510 0.8868
H6 -0.8064 1.1563 -0.7677   1.1878 -0.7677 -0.7593
H7 0.8064 -1.1563 -0.7677   -1.1878 -0.7677 0.7593
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.3992 1.3992 1.0850 1.0850 1.9140 1.9140
O2 1.3992 2.3333 2.0668 1.9816 0.9608 2.5137
O3 1.3992 2.3333 1.9816 2.0668 2.5137 0.9608
H4 1.0850 2.0668 1.9816 1.7752 2.2805 2.7771
H5 1.0850 1.9816 2.0668 1.7752 2.7771 2.2805
H6 1.9140 0.9608 2.5137 2.2805 2.7771 2.8194
H7 1.9140 2.5137 0.9608 2.7771 2.2805 2.8194
Maximum atom distance is 2.8194Å 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 112.981
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 106.921 C1 O3 H7 106.921
O2 C1 H4 111.984 O2 C1 H5 105.111
O3 C1 H4 105.111 O3 C1 H5 111.984
H4 C1 H5 109.782

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