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/3-21G* 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'	3119	3000	28.678	1.0977
2	A'	3106	2988	12.973	1.0556
3	A'	3073	2956	5.951	1.0577
4	A'	3049	2933	19.705	1.033
5	A'	1571	1511	8.167	1.0653
6	A'	1556	1497	2.687	1.0626
7	A'	1536	1478	2.434	1.0834
8	A'	1465	1409	7.256	1.1862
9	A'	1386	1334	3.050	1.318
10	A'	1287	1238	33.672	1.212
11	A'	1128	1085	6.189	1.7913
12	A'	1012	973	2.044	3.6819
13	A'	903	868	8.884	2.3131
14	A'	671	645	20.335	4.2439
15	A'	315	303	1.620	3.9319
16	A'	213	205	1.449	3.4073
17	A"	3170	3049	13.580	1.1107
18	A"	3122	3004	27.322	1.1037
19	A"	3097	2980	2.013	1.1013
20	A"	1567	1508	10.074	1.0397
21	A"	1361	1309	0.014	1.1051
22	A"	1277	1229	0.086	1.398
23	A"	1090	1048	2.775	1.137
24	A"	883	849	0.056	1.1912
25	A"	769	739	6.951	1.0841
26	A"	242	232	0.048	1.0817
27	A"	119	114	0.603	2.5028

Unscaled Zero Point Vibrational Energy (zpe) 21043 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20243 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