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

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

B3LYPultrafine/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 0.5294   0.0000 0.5294 0.0000
O2 0.0000 1.1732 -0.2468   1.1722 -0.2468 0.0477
O3 0.0000 -1.1732 -0.2468   -1.1722 -0.2468 -0.0477
H4 -0.8902 -0.0739 1.1582   -0.0377 1.1582 -0.8924
H5 0.8902 0.0739 1.1582   0.0377 1.1582 0.8924
H6 -0.8075 1.1827 -0.7722   1.2146 -0.7722 -0.7587
H7 0.8075 -1.1827 -0.7722   -1.2146 -0.7722 0.7587
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.4067 1.4067 1.0923 1.0923 1.9352 1.9352
O2 1.4067 2.3463 2.0788 1.9936 0.9635 2.5453
O3 1.4067 2.3463 1.9936 2.0788 2.5453 0.9635
H4 1.0923 2.0788 1.9936 1.7864 2.3049 2.7996
H5 1.0923 1.9936 2.0788 1.7864 2.7996 2.3049
H6 1.9352 0.9635 2.5453 2.3049 2.7996 2.8642
H7 1.9352 2.5453 0.9635 2.7996 2.3049 2.8642
Maximum atom distance is 2.8642Å 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 113.025
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 108.010 C1 O3 H7 108.010
O2 C1 H4 111.967 O2 C1 H5 105.138
O3 C1 H4 105.138 O3 C1 H5 111.967
H4 C1 H5 109.713

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