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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
PBE1PBE/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0463 |
0.6534 |
0.0000 |
|
0.6501 |
-0.0800 |
0.0000 |
O2 |
-0.0463 |
-0.7518 |
0.0000 |
|
-0.7532 |
-0.0075 |
0.0000 |
H3 |
-1.0916 |
0.9749 |
0.0000 |
|
0.9173 |
-1.1404 |
0.0000 |
H4 |
0.4369 |
1.0808 |
0.8914 |
|
1.1019 |
0.3806 |
0.8914 |
H5 |
0.4369 |
1.0808 |
-0.8914 |
|
1.1019 |
0.3806 |
-0.8914 |
H6 |
0.8664 |
-1.0426 |
0.0000 |
|
-0.9965 |
0.9191 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
C1 |
|
1.4051 |
1.0936 |
1.1004 |
1.1004 |
1.9260 |
O2 |
1.4051 |
| 2.0184 |
2.0944 |
2.0944 |
0.9580 |
H3 |
1.0936 |
2.0184 |
| 1.7726 |
1.7726 |
2.8114 |
H4 |
1.1004 |
2.0944 |
1.7726 |
| 1.7829 |
2.3426 |
H5 |
1.1004 |
2.0944 |
1.7726 |
1.7829 |
| 2.3426 |
H6 |
1.9260 |
0.9580 |
2.8114 |
2.3426 |
2.3426 |
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Maximum atom distance is 2.8114Å
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 |
107.672 |
|
O2 |
C1 |
H3 |
107.100 |
O2 |
C1 |
H4 |
112.857 |
|
O2 |
C1 |
H5 |
112.857 |
H3 |
C1 |
H4 |
107.791 |
|
H3 |
C1 |
H5 |
107.791 |
H4 |
C1 |
H5 |
108.211 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.