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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3OH (Methyl alcohol)
1A' CS
1910171554
InChI=1S/CH4O/c1-2/h2H,1H3 INChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0471 |
0.6614 |
0.0000 |
|
0.6581 |
-0.0810 |
0.0000 |
| O2 |
-0.0471 |
-0.7618 |
0.0000 |
|
-0.7632 |
-0.0080 |
0.0000 |
| H3 |
-1.1036 |
0.9744 |
0.0000 |
|
0.9166 |
-1.1521 |
0.0000 |
| H4 |
0.4371 |
1.0967 |
0.8998 |
|
1.1176 |
0.3803 |
0.8998 |
| H5 |
0.4371 |
1.0967 |
-0.8998 |
|
1.1176 |
0.3803 |
-0.8998 |
| H6 |
0.8889 |
-1.0422 |
0.0000 |
|
-0.9953 |
0.9412 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4232 |
1.1019 |
1.1106 |
1.1106 |
1.9438 |
| O2 |
1.4232 |
| 2.0324 |
2.1208 |
2.1208 |
0.9771 |
| H3 |
1.1019 |
2.0324 |
| 1.7884 |
1.7884 |
2.8349 |
| H4 |
1.1106 |
2.1208 |
1.7884 |
| 1.7996 |
2.3640 |
| H5 |
1.1106 |
2.1208 |
1.7884 |
1.7996 |
| 2.3640 |
| H6 |
1.9438 |
0.9771 |
2.8349 |
2.3640 |
2.3640 |
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Maximum atom distance is 2.8349Å
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 |
106.679 |
|
O2 |
C1 |
H3 |
106.503 |
|
O2 |
C1 |
H4 |
113.072 |
|
O2 |
C1 |
H5 |
113.072 |
|
H3 |
C1 |
H4 |
107.862 |
|
H3 |
C1 |
H5 |
107.862 |
|
H4 |
C1 |
H5 |
108.219 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.