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

TPSSh/6-31+G** 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	3002	34.851	1.1006
2	A'	3099	2983	16.916	1.0568
3	A'	3061	2947	11.671	1.0597
4	A'	3041	2927	33.055	1.0349
5	A'	1527	1469	5.706	1.0789
6	A'	1512	1455	1.347	1.0558
7	A'	1504	1447	1.400	1.1033
8	A'	1425	1371	1.707	1.2205
9	A'	1363	1312	6.782	1.4153
10	A'	1262	1215	51.240	1.2129
11	A'	1119	1077	1.589	2.0626
12	A'	1032	994	1.906	2.9357
13	A'	905	871	10.719	1.8642
14	A'	651	627	28.122	4.2028
15	A'	305	294	2.358	4.0773
16	A'	200	193	1.722	3.2674
17	A"	3166	3048	11.356	1.1113
18	A"	3118	3001	43.829	1.1041
19	A"	3096	2979	0.341	1.1032
20	A"	1518	1461	8.509	1.0395
21	A"	1323	1273	0.035	1.1122
22	A"	1250	1203	0.622	1.4096
23	A"	1067	1027	2.312	1.1556
24	A"	856	824	0.002	1.1776
25	A"	747	719	3.385	1.0797
26	A"	235	226	0.024	1.0924
27	A"	153	148	1.007	2.4044

Unscaled Zero Point Vibrational Energy (zpe) 20827 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 20046 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