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 CH₃CH₂CH₂Br (n-propyl bromide) ¹A^' C_s

B3LYP/cc-pVDZ 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'	3107	3014	27.188	1.1011
2	A'	3084	2992	16.809	1.0573
3	A'	3045	2954	10.750	1.0602
4	A'	3027	2937	25.645	1.0361
5	A'	1482	1438	4.107	1.0906
6	A'	1466	1422	0.977	1.0517
7	A'	1460	1417	1.498	1.1088
8	A'	1396	1354	0.517	1.2398
9	A'	1348	1308	2.676	1.4244
10	A'	1233	1196	47.486	1.2206
11	A'	1109	1076	1.033	2.0604
12	A'	1038	1007	1.192	2.773
13	A'	905	878	9.182	1.829
14	A'	642	622	26.772	4.1403
15	A'	305	295	2.159	4.0067
16	A'	212	205	1.466	3.3005
17	A"	3151	3057	12.547	1.1114
18	A"	3103	3009	37.017	1.1038
19	A"	3078	2986	0.115	1.1027
20	A"	1468	1424	6.937	1.0368
21	A"	1305	1265	0.019	1.11
22	A"	1227	1190	0.170	1.4344
23	A"	1043	1011	1.957	1.1366
24	A"	850	825	0.015	1.1813
25	A"	751	729	4.098	1.0808
26	A"	242	235	0.045	1.0844
27	A"	116	112	0.685	2.4757

Unscaled Zero Point Vibrational Energy (zpe) 20596 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19979 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