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/6-311G* 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'	3099	2995	44.757	1.0969
2	A'	3092	2988	14.054	1.0606
3	A'	3047	2945	12.556	1.0602
4	A'	3030	2928	28.573	1.0363
5	A'	1526	1474	8.450	1.0794
6	A'	1510	1459	1.441	1.0562
7	A'	1499	1448	2.025	1.0999
8	A'	1428	1380	3.252	1.2202
9	A'	1372	1326	6.873	1.4061
10	A'	1267	1224	46.770	1.2068
11	A'	1117	1080	2.472	1.9914
12	A'	1031	996	2.005	2.9608
13	A'	905	875	9.608	1.9288
14	A'	638	617	28.155	4.213
15	A'	305	294	2.324	4.0227
16	A'	212	205	1.591	3.3561
17	A"	3153	3047	17.250	1.1114
18	A"	3096	2992	48.560	1.1041
19	A"	3072	2969	0.251	1.1035
20	A"	1518	1466	10.029	1.0378
21	A"	1333	1288	0.000	1.1064
22	A"	1251	1209	0.578	1.4032
23	A"	1069	1033	3.081	1.1513
24	A"	863	834	0.021	1.1856
25	A"	751	726	4.812	1.0822
26	A"	236	228	0.052	1.0866
27	A"	114	111	0.794	2.4541

Unscaled Zero Point Vibrational Energy (zpe) 20768 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20068 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