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

ROHF/6-31G** 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'	3267	2792	30.163	1.0589
2	A'	3257	2783	36.522	1.1004
3	A'	3210	2744	11.491	1.0622
4	A'	3181	2718	33.098	1.0365
5	A'	1636	1398	3.434	1.0917
6	A'	1621	1385	0.527	1.0564
7	A'	1618	1383	3.279	1.1083
8	A'	1550	1324	0.595	1.2632
9	A'	1498	1280	8.344	1.4099
10	A'	1371	1172	62.037	1.2145
11	A'	1202	1027	1.939	1.9076
12	A'	1105	944	0.937	2.6644
13	A'	964	824	5.862	1.9655
14	A'	695	594	41.033	4.182
15	A'	328	281	3.674	4.0121
16	A'	230	197	1.781	3.3158
17	A"	3337	2852	13.085	1.1124
18	A"	3260	2786	51.422	1.1059
19	A"	3236	2765	6.294	1.1044
20	A"	1626	1390	6.637	1.0399
21	A"	1432	1224	0.015	1.1036
22	A"	1351	1154	0.440	1.4074
23	A"	1153	986	1.663	1.1484
24	A"	922	788	0.002	1.1776
25	A"	796	681	2.671	1.0814
26	A"	253	217	0.036	1.0873
27	A"	120	103	1.089	2.4485

Unscaled Zero Point Vibrational Energy (zpe) 22109 cm^-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 18895 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