|
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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0470 |
0.6583 |
0.0000 |
|
0.6550 |
-0.0807 |
0.0000 |
| O2 |
-0.0470 |
-0.7621 |
0.0000 |
|
-0.7635 |
-0.0078 |
0.0000 |
| H3 |
-1.1077 |
0.9809 |
0.0000 |
|
0.9228 |
-1.1566 |
0.0000 |
| H4 |
0.4383 |
1.1034 |
0.9031 |
|
1.1244 |
0.3812 |
0.9031 |
| H5 |
0.4383 |
1.1034 |
-0.9031 |
|
1.1244 |
0.3812 |
-0.9031 |
| H6 |
0.8888 |
-1.0408 |
0.0000 |
|
-0.9938 |
0.9410 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4204 |
1.1087 |
1.1177 |
1.1177 |
1.9397 |
| O2 |
1.4204 |
| 2.0404 |
2.1286 |
2.1286 |
0.9764 |
| H3 |
1.1087 |
2.0404 |
| 1.7947 |
1.7947 |
2.8414 |
| H4 |
1.1177 |
2.1286 |
1.7947 |
| 1.8062 |
2.3698 |
| H5 |
1.1177 |
2.1286 |
1.7947 |
1.8062 |
| 2.3698 |
| H6 |
1.9397 |
0.9764 |
2.8414 |
2.3698 |
2.3698 |
|
Maximum atom distance is 2.8414Å
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 |
106.587 |
|
O2 |
C1 |
H3 |
106.918 |
|
O2 |
C1 |
H4 |
113.466 |
|
O2 |
C1 |
H5 |
113.466 |
|
H3 |
C1 |
H4 |
107.431 |
|
H3 |
C1 |
H5 |
107.431 |
|
H4 |
C1 |
H5 |
107.803 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.