Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Frequencies for CH₃CH₂OH (Ethanol) ¹A^' C_s

B3PW91/6-31G(2df,p) ¹A^' CS

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensity (km/mol)	reduced mass (u)	description	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3869	3720	20.985	1.0662		98.16	0.29	0.45
2	A'	3137	3016	24.028	1.1017		57.87	0.75	0.85
3	A'	3052	2934	14.715	1.035		109.64	0.01	0.01
4	A'	2971	2856	69.006	1.0553		108.87	0.11	0.19
5	A'	1525	1466	2.189	1.0895		3.63	0.62	0.77
6	A'	1495	1438	2.168	1.0487		20.50	0.75	0.85
7	A'	1460	1404	12.840	1.4709		3.33	0.63	0.77
8	A'	1391	1337	1.788	1.2418		0.97	0.70	0.82
9	A'	1278	1228	77.347	1.2264		4.78	0.75	0.86
10	A'	1132	1088	37.451	2.7618		4.85	0.56	0.72
11	A'	1040	1000	42.323	1.9793		3.70	0.13	0.22
12	A'	910	875	8.356	2.0655		5.08	0.34	0.51
13	A'	413	397	10.246	2.586		0.26	0.69	0.82
14	A"	3138	3017	26.558	1.1027		46.82	0.75	0.86
15	A"	2999	2884	64.888	1.1062		87.22	0.75	0.86
16	A"	1476	1419	4.542	1.0392		13.95	0.75	0.86
17	A"	1295	1245	0.016	1.1081		11.06	0.75	0.86
18	A"	1180	1135	4.588	1.5374		1.90	0.75	0.86
19	A"	814	783	0.133	1.0799		0.08	0.75	0.86
20	A"	287	276	84.710	1.0685		2.85	0.75	0.86
21	A"	241	232	29.947	1.1527		0.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17553 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 16875 cm^-1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.

List of Irreducible Representations for C_s