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 C₃H₇NO (Propanamide) ¹A^' C₁

wB97X-D/6-31G* ¹A^' C1

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	3776	3582	37.376	1.1051
2	A	3646	3458	37.655	1.0455
3	A	3181	3018	18.902	1.1032
4	A	3169	3005	25.048	1.1031
5	A	3105	2945	15.110	1.1018
6	A	3091	2932	21.962	1.0365
7	A	3064	2907	21.677	1.0609
8	A	1854	1759	286.585	9.6164
9	A	1657	1572	125.924	1.2618
10	A	1542	1462	10.934	1.0567
11	A	1527	1449	6.673	1.0385
12	A	1514	1436	5.786	1.0866
13	A	1452	1377	13.791	1.5567
14	A	1437	1363	71.129	1.7337
15	A	1312	1245	93.749	1.878
16	A	1310	1243	0.591	1.1857
17	A	1143	1085	1.068	2.0114
18	A	1123	1066	0.183	1.6619
19	A	1088	1032	2.023	2.4012
20	A	1022	969	3.763	1.4319
21	A	840	796	11.302	1.3896
22	A	804	763	3.778	2.5117
23	A	646	613	8.184	1.604
24	A	609	578	11.217	3.0836
25	A	508	481	5.454	1.3608
26	A	449	426	3.850	2.8229
27	A	258	244	10.177	3.1954
28	A	217	206	0.985	1.0913
29	A	184	174	258.717	1.2275
30	A	65	62	0.558	2.2122

Unscaled Zero Point Vibrational Energy (zpe) 22797 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 21623 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 C₁