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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

PBE1PBE/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5271   0.0000 0.5271 0.0000
O2 0.0000 1.1631 -0.2449   1.1621 -0.2449 0.0463
O3 0.0000 -1.1631 -0.2449   -1.1621 -0.2449 -0.0463
H4 -0.8915 -0.0795 1.1588   -0.0439 1.1588 -0.8940
H5 0.8915 0.0795 1.1588   0.0439 1.1588 0.8940
H6 -0.7984 1.1580 -0.7810   1.1889 -0.7810 -0.7516
H7 0.7984 -1.1580 -0.7810   -1.1889 -0.7810 0.7516
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.3960 1.3960 1.0955 1.0955 1.9208 1.9208
O2 1.3960 2.3261 2.0758 1.9847 0.9617 2.5124
O3 1.3960 2.3261 1.9847 2.0758 2.5124 0.9617
H4 1.0955 2.0758 1.9847 1.7901 2.3028 2.7896
H5 1.0955 1.9847 2.0758 1.7901 2.7896 2.3028
H6 1.9208 0.9617 2.5124 2.3028 2.7896 2.8131
H7 1.9208 2.5124 0.9617 2.7896 2.3028 2.8131
Maximum atom distance is 2.8131Å 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 112.848
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 107.693 C1 O3 H7 107.693
O2 C1 H4 112.293 O2 C1 H5 104.975
O3 C1 H4 104.975 O3 C1 H5 112.293
H4 C1 H5 109.581

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