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 (Styrene) ¹A^' C_s

PBEPBE/cc-pV(T+d)Z 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'	3160	3137	10.994	1.1147
2	A'	3124	3101	14.415	1.0977
3	A'	3114	3091	29.893	1.0935
4	A'	3106	3083	8.252	1.0893
5	A'	3096	3073	0.504	1.0853
6	A'	3089	3066	8.158	1.0858
7	A'	3078	3055	3.403	1.0626
8	A'	3060	3038	14.749	1.0848
9	A'	1640	1627	13.399	4.6937
10	A'	1600	1588	0.650	5.8594
11	A'	1574	1563	2.547	5.4281
12	A'	1484	1473	9.236	2.3199
13	A'	1440	1430	5.177	2.1703
14	A'	1406	1395	5.102	1.314
15	A'	1346	1336	1.088	5.7378
16	A'	1315	1306	2.853	1.2748
17	A'	1283	1274	1.261	1.4865
18	A'	1200	1191	2.163	2.317
19	A'	1167	1158	0.154	1.1456
20	A'	1148	1139	0.123	1.0712
21	A'	1083	1075	5.112	1.5225
22	A'	1030	1023	0.853	1.9183
23	A'	1009	1002	5.661	1.7107
24	A'	990	983	0.089	5.6231
25	A'	770	764	0.172	3.8186
26	A'	613	609	0.042	6.3738
27	A'	542	538	4.594	3.2039
28	A'	436	433	0.102	4.338
29	A'	227	225	0.470	3.0853
30	A"	993	986	14.839	1.1252
31	A"	962	955	0.352	1.2653
32	A"	942	935	0.007	1.3672
33	A"	898	892	3.392	1.4702
34	A"	888	882	35.797	1.3785
35	A"	822	816	0.429	1.2588
36	A"	776	770	27.508	2.1163
37	A"	688	683	39.995	1.4024
38	A"	637	633	0.141	1.9627
39	A"	430	427	8.225	2.3498
40	A"	396	393	0.274	2.8358
41	A"	198	197	1.765	2.3704
42	A"	36	36	0.001	2.3555

Unscaled Zero Point Vibrational Energy (zpe) 28400 cm^-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 28189 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