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/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'	3111	2999	32.302	1.1004
2	A'	3098	2987	14.819	1.0575
3	A'	3054	2945	11.248	1.0602
4	A'	3035	2927	29.620	1.0358
5	A'	1514	1460	7.295	1.0858
6	A'	1500	1446	1.756	1.0512
7	A'	1493	1440	1.765	1.1038
8	A'	1419	1368	2.401	1.2255
9	A'	1366	1317	7.287	1.4164
10	A'	1264	1219	49.657	1.2103
11	A'	1117	1077	1.783	2.0323
12	A'	1032	995	1.870	2.891
13	A'	906	873	9.766	1.8857
14	A'	652	629	27.854	4.1409
15	A'	308	297	2.393	4.0909
16	A'	207	200	1.572	3.2999
17	A"	3163	3050	8.882	1.1113
18	A"	3108	2997	41.090	1.1042
19	A"	3086	2976	0.128	1.1038
20	A"	1504	1450	9.635	1.0389
21	A"	1319	1272	0.027	1.1103
22	A"	1247	1202	0.494	1.4067
23	A"	1069	1030	2.392	1.1572
24	A"	862	832	0.001	1.1814
25	A"	754	727	3.725	1.0811
26	A"	239	231	0.031	1.0934
27	A"	153	148	0.933	2.3918

Unscaled Zero Point Vibrational Energy (zpe) 20790 cm^-1
Scaled (by 0.9642) 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