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

HF/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'	3290	2980	19.691	1.0556
2	A'	3262	2954	31.762	1.0977
3	A'	3233	2928	5.043	1.0606
4	A'	3197	2895	24.115	1.0333
5	A'	1674	1516	8.476	1.065
6	A'	1660	1504	3.277	1.0623
7	A'	1636	1481	6.066	1.0901
8	A'	1577	1428	8.961	1.1857
9	A'	1501	1359	6.042	1.3196
10	A'	1395	1263	57.650	1.2064
11	A'	1210	1096	6.885	1.7159
12	A'	1063	962	3.524	3.5326
13	A'	953	863	7.130	2.477
14	A'	698	632	38.293	4.145
15	A'	327	296	3.434	4.035
16	A'	230	208	1.665	3.4162
17	A"	3358	3041	8.967	1.112
18	A"	3280	2970	29.031	1.1057
19	A"	3248	2942	9.766	1.1022
20	A"	1672	1514	10.169	1.0404
21	A"	1465	1327	0.005	1.1014
22	A"	1374	1244	0.063	1.3789
23	A"	1174	1063	1.926	1.1402
24	A"	941	852	0.060	1.1913
25	A"	813	736	6.653	1.0878
26	A"	254	230	0.057	1.0824
27	A"	121	109	0.984	2.4972

Unscaled Zero Point Vibrational Energy (zpe) 22302 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 20197 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