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

B97D3/daug-cc-pVTZ 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'	3052	3052	32.644	1.0999		107.83	0.60	0.75
2	A'	3036	3036	16.566	1.0564		97.62	0.01	0.02
3	A'	2995	2995	11.571	1.0585		96.58	0.09	0.17
4	A'	2978	2978	28.587	1.035		211.51	0.00	0.00
5	A'	1481	1481	5.733	1.0849		0.44	0.75	0.86
6	A'	1465	1465	1.040	1.0507		7.09	0.72	0.84
7	A'	1454	1454	1.199	1.0989		5.93	0.72	0.84
8	A'	1381	1381	1.490	1.2086		0.14	0.72	0.84
9	A'	1330	1330	2.552	1.3877		7.87	0.29	0.45
10	A'	1221	1221	42.753	1.203		9.17	0.23	0.38
11	A'	1091	1091	0.982	2.0218		3.27	0.18	0.30
12	A'	1005	1005	2.073	3.1275		19.28	0.33	0.49
13	A'	885	885	10.196	1.9055		0.55	0.13	0.22
14	A'	619	619	28.707	4.2745		23.56	0.22	0.36
15	A'	297	297	2.353	4.0454		8.25	0.19	0.31
16	A'	209	209	1.652	3.3629		1.34	0.31	0.47
17	A"	3099	3099	11.731	1.1111		35.85	0.75	0.86
18	A"	3048	3048	39.849	1.1035		8.76	0.75	0.86
19	A"	3023	3023	0.006	1.1024		113.11	0.75	0.86
20	A"	1470	1470	7.214	1.0381		5.54	0.75	0.86
21	A"	1297	1297	0.106	1.1076		3.27	0.75	0.86
22	A"	1216	1216	0.317	1.4268		0.46	0.75	0.86
23	A"	1034	1034	1.397	1.1362		0.27	0.75	0.86
24	A"	843	843	0.005	1.1849		0.33	0.75	0.86
25	A"	735	735	3.514	1.0815		0.04	0.75	0.86
26	A"	230	230	0.026	1.0851		0.03	0.75	0.86
27	A"	108	108	0.801	2.4689		0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20301 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20301 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