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

mPW1PW91/STO-3G 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'	3600	3164	0.142	1.1184
2	A'	3527	3100	4.472	1.1046
3	A'	3519	3093	11.607	1.0997
4	A'	3512	3086	5.990	1.0964
5	A'	3504	3079	0.306	1.092
6	A'	3495	3072	0.154	1.0891
7	A'	3490	3067	2.041	1.0983
8	A'	3445	3028	45.072	1.0636
9	A'	1854	1629	0.654	4.3627
10	A'	1782	1566	1.250	5.9326
11	A'	1758	1545	1.174	5.4917
12	A'	1652	1452	17.933	2.3941
13	A'	1601	1407	6.808	1.8146
14	A'	1573	1383	11.108	1.4668
15	A'	1443	1268	1.741	1.2594
16	A'	1425	1252	2.866	1.437
17	A'	1379	1212	2.431	5.5217
18	A'	1311	1152	0.673	2.5113
19	A'	1277	1122	0.003	1.1182
20	A'	1256	1104	0.041	1.111
21	A'	1186	1042	0.661	1.4788
22	A'	1128	991	1.194	1.826
23	A'	1108	974	2.570	1.6969
24	A'	1072	942	0.409	5.7155
25	A'	833	732	0.060	3.8876
26	A'	660	580	0.003	6.3801
27	A'	582	512	2.767	3.264
28	A'	461	405	0.061	4.3097
29	A'	239	210	0.223	3.1008
30	A"	1122	986	6.882	1.0922
31	A"	1074	944	0.003	1.2398
32	A"	1058	930	0.002	1.3398
33	A"	999	878	16.735	1.3801
34	A"	994	873	4.536	1.3652
35	A"	918	807	0.005	1.2535
36	A"	842	740	16.958	2.0719
37	A"	752	661	15.601	1.549
38	A"	693	609	0.306	1.9314
39	A"	464	408	2.711	2.4777
40	A"	431	378	0.032	3.019
41	A"	215	189	0.765	2.363
42	A"	66	58	0.013	2.4771

Unscaled Zero Point Vibrational Energy (zpe) 31648 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 27816 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