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/aug-cc-pVDZ 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'	3858	3721	28.421	1.0667		106.97	0.21	0.35
2	A'	3133	3022	25.695	1.1016		55.57	0.75	0.86
3	A'	3048	2940	15.834	1.0357		181.09	0.00	0.00
4	A'	2995	2889	70.122	1.0561		139.33	0.07	0.13
5	A'	1497	1444	1.500	1.0924		2.80	0.72	0.83
6	A'	1471	1418	2.417	1.0625		6.03	0.75	0.86
7	A'	1435	1384	12.477	1.4501		1.92	0.54	0.70
8	A'	1372	1323	2.282	1.2369		0.07	0.40	0.57
9	A'	1267	1222	66.968	1.2269		0.99	0.69	0.82
10	A'	1110	1071	48.596	2.8076		5.34	0.53	0.69
11	A'	1044	1007	39.117	1.9175		6.03	0.12	0.21
12	A'	903	871	12.656	2.0868		4.89	0.20	0.33
13	A'	415	400	10.800	2.5937		0.31	0.61	0.75
14	A"	3136	3025	29.372	1.1033		41.73	0.75	0.86
15	A"	3031	2923	47.666	1.1071		98.53	0.75	0.86
16	A"	1451	1400	6.215	1.0367		4.71	0.75	0.86
17	A"	1285	1240	0.020	1.1075		3.89	0.75	0.86
18	A"	1164	1123	2.944	1.5332		0.42	0.75	0.86
19	A"	810	782	0.285	1.0824		0.17	0.75	0.86
20	A"	299	288	91.809	1.0694		1.40	0.75	0.86
21	A"	237	229	23.186	1.153		0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17481 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 16862 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