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

QCISD/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'	3116	2983	33.120	1.101
2	A'	3096	2965	19.612	1.0578
3	A'	3060	2930	10.689	1.0613
4	A'	3036	2907	25.432	1.0364
5	A'	1539	1474	7.983	1.0928
6	A'	1523	1458	1.545	1.0504
7	A'	1515	1451	2.629	1.1043
8	A'	1450	1388	3.460	1.2568
9	A'	1403	1343	9.972	1.4553
10	A'	1291	1236	37.168	1.2262
11	A'	1137	1089	2.057	2.0554
12	A'	1069	1024	1.059	2.6105
13	A'	922	883	7.390	1.8371
14	A'	676	647	19.564	4.0591
15	A'	317	303	1.365	3.9801
16	A'	220	210	1.249	3.2991
17	A"	3160	3026	16.473	1.1109
18	A"	3114	2981	39.887	1.1044
19	A"	3093	2961	0.592	1.1034
20	A"	1530	1465	9.903	1.0396
21	A"	1350	1292	0.000	1.1035
22	A"	1272	1218	0.631	1.402
23	A"	1092	1046	3.018	1.1624
24	A"	874	837	0.018	1.1825
25	A"	750	718	3.939	1.0796
26	A"	240	229	0.045	1.09
27	A"	117	112	0.771	2.4255

Unscaled Zero Point Vibrational Energy (zpe) 20982 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 20089 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