National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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II.B.6.

Experimental Barriers to Internal Rotation for CH₃OH⁺ (Methyl alcohol cation)

Data from:
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
V3=373.08395, V6=-0.80 cm^-1

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	4.46	373
1	15	3.80	318
1	30	2.22	186
1	45	0.65	54
1	60	0.00	0
1	75	0.65	54
1	90	2.22	186
1	105	3.80	318
1	120	4.46	373
1	135	3.80	318
1	150	2.22	186
1	165	0.65	54
1	180	0.00	0
1	195	0.65	54
1	210	2.22	186
1	225	3.80	318
1	240	4.46	373
1	255	3.80	318
1	270	2.22	186
1	285	0.65	54
1	300	0.00	0
1	315	0.65	54
1	330	2.22	186
1	345	3.80	318
1	360	4.46	373

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is OH

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is OH

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