|
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
CBS-Q
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0457 |
0.6542 |
0.0000 |
|
0.6510 |
-0.0795 |
0.0000 |
O2 |
-0.0457 |
-0.7447 |
0.0000 |
|
-0.7461 |
-0.0070 |
0.0000 |
H3 |
-1.0820 |
0.9725 |
0.0000 |
|
0.9151 |
-1.1310 |
0.0000 |
H4 |
0.4411 |
1.0631 |
0.8864 |
|
1.0845 |
0.3854 |
0.8864 |
H5 |
0.4411 |
1.0631 |
-0.8864 |
|
1.0845 |
0.3854 |
-0.8864 |
H6 |
0.8393 |
-1.0665 |
0.0000 |
|
-1.0215 |
0.8934 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
C1 |
|
1.3989 |
1.0841 |
1.0908 |
1.0908 |
1.9349 |
O2 |
1.3989 |
| 2.0057 |
2.0714 |
2.0714 |
0.9416 |
H3 |
1.0841 |
2.0057 |
| 1.7646 |
1.7646 |
2.8016 |
H4 |
1.0908 |
2.0714 |
1.7646 |
| 1.7728 |
2.3408 |
H5 |
1.0908 |
2.0714 |
1.7646 |
1.7728 |
| 2.3408 |
H6 |
1.9349 |
0.9416 |
2.8016 |
2.3408 |
2.3408 |
|
Maximum atom distance is 2.8016Å
between atoms H3 and H6.
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 |
109.983 |
|
O2 |
C1 |
H3 |
107.073 |
O2 |
C1 |
H4 |
112.013 |
|
O2 |
C1 |
H5 |
112.013 |
H3 |
C1 |
H4 |
108.455 |
|
H3 |
C1 |
H5 |
108.455 |
H4 |
C1 |
H5 |
108.707 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.