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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3OH (Methyl alcohol)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
4.25730 0.82338 0.79273
Rotational Constants from 1984Her/Mes:42
Calculated rotational constants for CH3OH (Methyl alcohol).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOH 0.956 2 6 1955Ven/Gor:1200
rCO 1.427 1 2 1955Ven/Gor:1200
rCH 1.096 1 3 1955Ven/Gor:1200
aHCH 109.03 3 1 4 1955Ven/Gor:1200
aHOC 108.87 1 2 6 1955Ven/Gor:1200
dHCOH 180 3 1 2 6 1955Ven/Gor:1200 symmetry
picture of Methyl alcohol

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
C-O 1
H-C 3

Atom x (Å) y (Å) z (Å)
C1 -0.0503 0.6685 0.0000
O2 -0.0503 -0.7585 0.0000
H3 -1.0807 1.0417 0.0000
H4 0.4650 1.0417 0.8924
H5 0.4650 1.0417 -0.8924
H6 0.8544 -1.0677 0.0000

Atom - Atom Distances (Å)

  C1 O2 H3 H4 H5 H6
C11.42701.09601.09601.09601.9577
O21.42702.07432.07432.07430.9560
H31.09602.07431.78491.78492.8626
H41.09602.07431.78491.78492.3233
H51.09602.07431.78491.78492.3233
H61.95770.95602.86262.32332.3233

Calculated geometries for CH3OH (Methyl alcohol).
References
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squib reference DOI
1955Ven/Gor:1200 P Venkateswarlu, W Gordy "Methyl Alcohol II. Molecular Structure" J. Chem. Phys. 23(7), 1200, 1955 10.1063/1.1742240
1984Her/Mes:42 E Herbst, JK Messer, FC DeLucia "A new Analysis and Additional Measurements of the millimeter and Submillimeter Spectrum of Methanol" J. Mol. Spect. 108, 42-57, 1984 10.1016/0022-2852(84)90285-6

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