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/cc-pVDZ 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'	3184	3033	19.941	1.1024
2	A'	3123	2975	19.384	1.0583
3	A'	3101	2954	8.439	1.0616
4	A'	3081	2935	22.585	1.0364
5	A'	1504	1433	4.842	1.0794
6	A'	1489	1418	0.769	1.0628
7	A'	1481	1411	1.569	1.1088
8	A'	1410	1343	0.754	1.2869
9	A'	1366	1301	4.973	1.4852
10	A'	1256	1196	38.313	1.2404
11	A'	1131	1078	0.680	2.1326
12	A'	1076	1025	0.789	2.49
13	A'	923	879	8.172	1.7364
14	A'	690	658	16.441	3.9861
15	A'	317	302	1.020	3.9426
16	A'	216	206	1.103	3.2218
17	A"	3200	3048	15.815	1.1102
18	A"	3179	3028	22.550	1.104
19	A"	3154	3004	0.872	1.1036
20	A"	1496	1425	7.762	1.0373
21	A"	1321	1258	0.005	1.1063
22	A"	1246	1187	0.401	1.4061
23	A"	1067	1016	2.221	1.1661
24	A"	858	817	0.005	1.1788
25	A"	752	716	3.306	1.0776
26	A"	249	237	0.038	1.0866
27	A"	120	114	0.650	2.4639

Unscaled Zero Point Vibrational Energy (zpe) 20995 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 19998 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