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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0465 |
0.6648 |
0.0000 |
|
0.6616 |
-0.0808 |
0.0000 |
| O2 |
-0.0465 |
-0.7581 |
0.0000 |
|
-0.7595 |
-0.0073 |
0.0000 |
| H3 |
-1.0893 |
0.9795 |
0.0000 |
|
0.9220 |
-1.1384 |
0.0000 |
| H4 |
0.4375 |
1.0811 |
0.8913 |
|
1.1022 |
0.3811 |
0.8913 |
| H5 |
0.4375 |
1.0811 |
-0.8913 |
|
1.1022 |
0.3811 |
-0.8913 |
| H6 |
0.8654 |
-1.0657 |
0.0000 |
|
-1.0196 |
0.9193 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4230 |
1.0892 |
1.0963 |
1.0963 |
1.9561 |
| O2 |
1.4230 |
| 2.0265 |
2.1003 |
2.1003 |
0.9624 |
| H3 |
1.0892 |
2.0265 |
| 1.7708 |
1.7708 |
2.8291 |
| H4 |
1.0963 |
2.1003 |
1.7708 |
| 1.7826 |
2.3635 |
| H5 |
1.0963 |
2.1003 |
1.7708 |
1.7826 |
| 2.3635 |
| H6 |
1.9561 |
0.9624 |
2.8291 |
2.3635 |
2.3635 |
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Maximum atom distance is 2.8291Å
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 |
108.638 |
|
O2 |
C1 |
H3 |
106.792 |
|
O2 |
C1 |
H4 |
112.314 |
|
O2 |
C1 |
H5 |
112.314 |
|
H3 |
C1 |
H4 |
108.237 |
|
H3 |
C1 |
H5 |
108.237 |
|
H4 |
C1 |
H5 |
108.778 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.