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/6-31+G** 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'	3288	2814	27.041	1.0581
2	A'	3265	2795	44.625	1.1005
3	A'	3226	2761	10.116	1.0624
4	A'	3198	2737	37.924	1.0363
5	A'	1648	1411	4.972	1.0897
6	A'	1634	1398	1.214	1.1073
7	A'	1632	1397	2.872	1.056
8	A'	1561	1336	0.961	1.2556
9	A'	1509	1292	12.059	1.4108
10	A'	1392	1191	67.759	1.2123
11	A'	1211	1036	2.072	1.9293
12	A'	1108	948	1.081	2.6982
13	A'	972	832	6.191	1.96
14	A'	704	602	42.439	4.1159
15	A'	332	284	3.882	4.092
16	A'	228	195	1.763	3.3066
17	A"	3351	2868	10.888	1.1119
18	A"	3271	2800	54.312	1.1059
19	A"	3245	2778	7.883	1.1042
20	A"	1637	1401	7.687	1.0403
21	A"	1442	1234	0.036	1.1041
22	A"	1363	1166	0.798	1.3893
23	A"	1172	1003	1.851	1.1691
24	A"	934	799	0.039	1.1801
25	A"	804	688	2.181	1.0822
26	A"	256	219	0.015	1.0994
27	A"	161	138	1.394	2.3559

Unscaled Zero Point Vibrational Energy (zpe) 22272 cm^-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 19063 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