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

B3LYPultrafine/aug-cc-pVTZ 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'	3826	3701	28.644	1.0665		111.09	0.21	0.35
2	A'	3099	2999	27.345	1.1014		56.72	0.74	0.85
3	A'	3034	2936	15.776	1.0344		179.83	0.00	0.01
4	A'	2979	2883	65.892	1.055		147.24	0.07	0.13
5	A'	1526	1477	1.586	1.0897		2.56	0.71	0.83
6	A'	1500	1451	2.884	1.0471		6.86	0.75	0.86
7	A'	1446	1399	12.119	1.4129		1.07	0.50	0.67
8	A'	1404	1359	1.481	1.229		0.07	0.30	0.46
9	A'	1265	1224	64.984	1.2519		0.90	0.71	0.83
10	A'	1098	1062	25.453	2.1239		6.11	0.42	0.59
11	A'	1029	995	66.637	2.3177		4.80	0.17	0.28
12	A'	895	866	13.622	2.2941		6.00	0.19	0.31
13	A'	417	403	10.871	2.6351		0.35	0.59	0.74
14	A"	3102	3001	31.101	1.1033		40.38	0.75	0.86
15	A"	3003	2905	45.016	1.1078		100.76	0.75	0.86
16	A"	1483	1435	5.988	1.0388		4.50	0.75	0.86
17	A"	1299	1257	0.005	1.1157		3.59	0.75	0.86
18	A"	1178	1140	2.929	1.5047		0.48	0.75	0.86
19	A"	820	794	0.226	1.0831		0.16	0.75	0.86
20	A"	277	268	73.330	1.0661		1.15	0.75	0.86
21	A"	232	225	41.477	1.1549		0.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17457 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 16889 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