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

MP2/TZVP 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'	3178	3012	23.877	1.1019
2	A'	3139	2975	18.313	1.0571
3	A'	3107	2945	8.706	1.0602
4	A'	3083	2922	21.834	1.0355
5	A'	1528	1448	6.149	1.0793
6	A'	1511	1432	1.017	1.0585
7	A'	1506	1427	1.269	1.1073
8	A'	1437	1362	1.942	1.2431
9	A'	1396	1323	7.817	1.4211
10	A'	1289	1221	43.943	1.2377
11	A'	1141	1082	1.021	2.1113
12	A'	1068	1012	1.145	2.7564
13	A'	926	877	7.265	1.8168
14	A'	685	649	18.581	4.0267
15	A'	317	300	1.253	3.9578
16	A'	217	206	1.334	3.2678
17	A"	3213	3045	10.502	1.1111
18	A"	3174	3009	30.559	1.1044
19	A"	3152	2988	0.013	1.1041
20	A"	1520	1441	8.271	1.0395
21	A"	1340	1270	0.029	1.1075
22	A"	1264	1199	0.616	1.4278
23	A"	1081	1024	2.220	1.1416
24	A"	876	830	0.019	1.1779
25	A"	766	726	2.162	1.0761
26	A"	241	228	0.015	1.0946
27	A"	114	108	0.764	2.434

Unscaled Zero Point Vibrational Energy (zpe) 21133 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 20032 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