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 CH2OH (Hydroxymethyl radical) 2A C1

1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N

B2PLYP=FULL/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6856 0.0298 -0.0719   0.6880 -0.0057 -0.0522
O2 0.6695 -0.1244 0.0301   -0.6758 -0.0885 0.0082
H3 -1.2325 -0.8864 0.0921   1.1799 -0.9544 0.1013
H4 -1.1232 0.9836 0.2026   1.1680 0.9153 0.2606
H5 1.1139 0.7193 -0.1041   -1.0702 0.7814 -0.1148
Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C1 1.3677 1.0796 1.0847 1.9274
O2 1.3677 2.0499 2.1145 0.9630
H3 1.0796 2.0499 1.8765 2.8500
H4 1.0847 2.1145 1.8765 2.2734
H5 1.9274 0.9630 2.8500 2.2734
Maximum atom distance is 2.8500Å between atoms H3 and H5.
picture of Hydroxymethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H5 110.370 O2 C1 H3 113.257
O2 C1 H4 118.683 H3 C1 H4 120.234

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