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 C₆H₅OH (phenol)

Data from:
1969Ped/Wes:59
T Pedersen, NW Larsen, L Nygaard "MICROWAVE SPECTRA OF 6 MONODEUTERIOPHENOLS . MOLECULAR STRUCTURE, DIPOLE MOMENT, AND BARRIER TO INTERNAL ROTATION OF PHENOL" J. Mol. Struct. 4(1) 59, 1969
V2=1175+-20 cm^-1

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	0.00	0
1	15	0.94	79
1	30	3.51	294
1	45	7.03	587
1	60	10.54	881
1	75	13.11	1096
1	90	14.06	1175
1	105	13.11	1096
1	120	10.54	881
1	135	7.03	587
1	150	3.51	294
1	165	0.94	79
1	180	0.00	0
1	195	0.94	79
1	210	3.51	294
1	225	7.03	587
1	240	10.54	881
1	255	13.11	1096
1	270	14.06	1175
1	285	13.11	1096
1	300	10.54	881
1	315	7.03	587
1	330	3.51	294
1	345	0.94	79
1	360	0.00	0
2	0

Atoms in torsion 1 are 2, 1, 7, 8
The rotor type is OH

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