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/6-311+G(3df,2p) 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	3082	3082	5.364	1.1016		65.71	0.57	0.73
2	A	3020	3020	0.000	1.0976		13.53	0.75	0.86
3	A	2968	2968	6.041	1.0369		316.79	0.00	0.00
4	A	1731	1731	179.887	9.5368		12.64	0.59	0.74
5	A	1418	1418	32.182	1.0694		12.20	0.59	0.75
6	A	1410	1410	0.000	1.0514		8.72	0.75	0.86
7	A	1326	1326	23.136	1.226		1.79	0.56	0.71
8	A	1041	1041	0.045	1.5789		1.68	0.14	0.25
9	A	840	840	0.000	1.2146		0.07	0.75	0.86
10	A	771	771	2.726	3.608		15.08	0.11	0.20
11	A	369	369	1.714	2.1598		0.71	0.64	0.78
12	A	14	14	0.000	1.0165		0.32	0.75	0.86
13	B	3081	3081	10.644	1.1013		55.68	0.75	0.86
14	B	3027	3027	12.639	1.0977		95.89	0.75	0.86
15	B	2961	2961	0.834	1.0369		4.16	0.75	0.86
16	B	1434	1434	21.246	1.0446		0.02	0.75	0.86
17	B	1405	1405	0.570	1.0422		1.37	0.75	0.86
18	B	1327	1327	69.278	1.4541		0.13	0.75	0.86
19	B	1195	1195	69.227	2.7172		6.75	0.75	0.86
20	B	1071	1071	2.516	2.0267		0.09	0.75	0.86
21	B	849	849	9.042	1.5584		1.53	0.75	0.86
22	B	518	518	11.801	3.516		1.18	0.75	0.86
23	B	473	473	0.140	1.9412		0.19	0.75	0.86
24	B	126	126	0.004	1.1284		0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17729 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17729 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