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 CH3OH (Methyl alcohol) 1A' CS

1910171554
InChI=1S/CH4O/c1-2/h2H,1H3 INChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N

B3PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0471 0.6775 0.0000   0.6742 -0.0816 0.0000
O2 -0.0471 -0.7753 0.0000   -0.7767 -0.0075 0.0000
H3 -1.0988 0.9746 0.0000   0.9173 -1.1471 0.0000
H4 0.4287 1.1157 0.8920   1.1361 0.3713 0.8920
H5 0.4287 1.1157 -0.8920   1.1361 0.3713 -0.8920
H6 0.9006 -1.0687 0.0000   -1.0214 0.9539 0.0000
Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C1 1.4528 1.0929 1.1018 1.1018 1.9868
O2 1.4528 2.0417 2.1443 2.1443 0.9921
H3 1.0929 2.0417 1.7745 1.7745 2.8588
H4 1.1018 2.1443 1.7745 1.7839 2.4062
H5 1.1018 2.1443 1.7745 1.7839 2.4062
H6 1.9868 0.9921 2.8588 2.4062 2.4062
Maximum atom distance is 2.8588Å between atoms H3 and H6.
picture of Methyl alcohol
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 H6 107.204 O2 C1 H3 105.774
O2 C1 H4 113.434 O2 C1 H5 113.434
H3 C1 H4 107.907 H3 C1 H5 107.907
H4 C1 H5 108.102

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