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 CH₃COCH₃ (Acetone) ¹A₁ C_2v

PBEPBEultrafine/6-31G* ¹A₁ C2V

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	3109	3058	7.241	1.1016		73.83	0.59	0.74
2	A	3044	2994	0.000	1.0987		12.40	0.75	0.86
3	A	2987	2937	6.140	1.0376		211.86	0.01	0.02
4	A	1766	1737	137.646	9.4378		5.68	0.37	0.54
5	A	1450	1426	25.180	1.0665		32.20	0.72	0.84
6	A	1444	1420	0.001	1.0527		32.81	0.75	0.86
7	A	1354	1331	18.893	1.2289		4.95	0.55	0.71
8	A	1056	1039	0.140	1.5787		4.27	0.54	0.70
9	A	857	843	0.000	1.2114		3.52	0.75	0.86
10	A	773	760	1.380	3.6082		10.68	0.17	0.28
11	A	367	361	1.234	2.1648		0.49	0.49	0.66
12	A	40	39	0.000	1.017		0.08	0.75	0.86
13	B	3108	3057	10.672	1.1014		58.44	0.75	0.86
14	B	3050	3000	17.336	1.0989		107.48	0.75	0.86
15	B	2980	2931	1.245	1.0377		1.75	0.75	0.86
16	B	1467	1443	21.427	1.0443		0.31	0.75	0.86
17	B	1440	1416	0.339	1.0415		2.17	0.75	0.86
18	B	1357	1334	66.743	1.4461		7.52	0.75	0.86
19	B	1208	1188	76.171	2.7232		0.55	0.75	0.86
20	B	1087	1069	5.074	1.9788		0.05	0.75	0.86
21	B	860	846	6.876	1.5663		3.37	0.75	0.86
22	B	515	506	11.941	3.5115		1.81	0.75	0.86
23	B	471	463	0.010	1.9835		1.00	0.75	0.86
24	B	133	131	0.342	1.1282		0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17961 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 17665 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 C₂