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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

B3LYP/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 0.5427   0.5423 -0.0207 0.0000
O2 0.0000 1.1968 -0.2500   -0.2498 0.0096 1.1968
O3 0.0000 -1.1968 -0.2500   -0.2498 0.0096 -1.1968
H4 -0.8937 -0.0879 1.1656   1.1306 -0.9376 -0.0879
H5 0.8937 0.0879 1.1656   1.1989 0.8485 0.0879
H6 -0.8140 1.2371 -0.7936   -0.8241 -0.7831 1.2371
H7 0.8140 -1.2371 -0.7936   -0.7619 0.8437 -1.2371
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C1 1.4356 1.4356 1.0929 1.0929 1.9947 1.9947
O2 1.4356 2.3936 2.1103 2.0081 0.9796 2.6234
O3 1.4356 2.3936 2.0081 2.1103 2.6234 0.9796
H4 1.0929 2.1103 2.0081 1.7961 2.3665 2.8417
H5 1.0929 2.0081 2.1103 1.7961 2.8417 2.3665
H6 1.9947 0.9796 2.6234 2.3665 2.8417 2.9618
H7 1.9947 2.6234 0.9796 2.8417 2.3665 2.9618
Maximum atom distance is 2.9618Å 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 112.959
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 109.922 C1 O3 H7 109.922
O2 C1 H4 112.443 O2 C1 H5 104.340
O3 C1 H4 104.340 O3 C1 H5 112.443
H4 C1 H5 110.512

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