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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
QCISD(T)/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0473 |
0.6594 |
0.0000 |
|
0.6561 |
-0.0810 |
0.0000 |
O2 |
-0.0473 |
-0.7611 |
0.0000 |
|
-0.7625 |
-0.0082 |
0.0000 |
H3 |
-1.1029 |
0.9834 |
0.0000 |
|
0.9256 |
-1.1518 |
0.0000 |
H4 |
0.4419 |
1.0903 |
0.9004 |
|
1.1115 |
0.3854 |
0.9004 |
H5 |
0.4419 |
1.0903 |
-0.9004 |
|
1.1115 |
0.3854 |
-0.9004 |
H6 |
0.8807 |
-1.0316 |
0.0000 |
|
-0.9851 |
0.9324 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
H6 |
C1 |
|
1.4205 |
1.1042 |
1.1116 |
1.1116 |
1.9289 |
O2 |
1.4205 |
| 2.0390 |
2.1161 |
2.1161 |
0.9666 |
H3 |
1.1042 |
2.0390 |
| 1.7912 |
1.7912 |
2.8275 |
H4 |
1.1116 |
2.1161 |
1.7912 |
| 1.8008 |
2.3465 |
H5 |
1.1116 |
2.1161 |
1.7912 |
1.8008 |
| 2.3465 |
H6 |
1.9289 |
0.9666 |
2.8275 |
2.3465 |
2.3465 |
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Maximum atom distance is 2.8275Å
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 |
106.250 |
|
O2 |
C1 |
H3 |
107.061 |
O2 |
C1 |
H4 |
112.811 |
|
O2 |
C1 |
H5 |
112.811 |
H3 |
C1 |
H4 |
107.873 |
|
H3 |
C1 |
H5 |
107.873 |
H4 |
C1 |
H5 |
108.191 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.