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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0469 |
0.6760 |
0.0000 |
|
0.6728 |
-0.0814 |
0.0000 |
| O2 |
-0.0469 |
-0.7725 |
0.0000 |
|
-0.7739 |
-0.0073 |
0.0000 |
| H3 |
-1.0953 |
0.9723 |
0.0000 |
|
0.9149 |
-1.1436 |
0.0000 |
| H4 |
0.4279 |
1.1108 |
0.8893 |
|
1.1312 |
0.3704 |
0.8893 |
| H5 |
0.4279 |
1.1108 |
-0.8893 |
|
1.1312 |
0.3704 |
-0.8893 |
| H6 |
0.8961 |
-1.0701 |
0.0000 |
|
-1.0228 |
0.9497 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4485 |
1.0894 |
1.0978 |
1.0978 |
1.9845 |
| O2 |
1.4485 |
| 2.0355 |
2.1361 |
2.1361 |
0.9889 |
| H3 |
1.0894 |
2.0355 |
| 1.7692 |
1.7692 |
2.8525 |
| H4 |
1.0978 |
2.1361 |
1.7692 |
| 1.7786 |
2.4013 |
| H5 |
1.0978 |
2.1361 |
1.7692 |
1.7786 |
| 2.4013 |
| H6 |
1.9845 |
0.9889 |
2.8525 |
2.4013 |
2.4013 |
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Maximum atom distance is 2.8525Å
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 |
107.515 |
|
O2 |
C1 |
H3 |
105.779 |
|
O2 |
C1 |
H4 |
113.327 |
|
O2 |
C1 |
H5 |
113.327 |
|
H3 |
C1 |
H4 |
107.969 |
|
H3 |
C1 |
H5 |
107.969 |
|
H4 |
C1 |
H5 |
108.202 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.