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

CID/3-21G 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'	3181	2963	20.716	1.0569
2	A'	3173	2956	21.121	1.0973
3	A'	3132	2917	6.812	1.0586
4	A'	3104	2892	17.902	1.0328
5	A'	1614	1504	7.734	1.0705
6	A'	1603	1493	2.331	1.0607
7	A'	1579	1471	4.274	1.0862
8	A'	1513	1410	7.403	1.1869
9	A'	1445	1346	5.186	1.3349
10	A'	1343	1251	38.392	1.2223
11	A'	1162	1083	4.861	1.7652
12	A'	1041	970	3.146	3.4318
13	A'	926	863	6.876	2.4078
14	A'	687	640	18.147	3.9788
15	A'	318	296	1.418	3.9874
16	A'	221	205	1.246	3.3936
17	A"	3243	3021	12.148	1.1106
18	A"	3180	2962	30.200	1.104
19	A"	3157	2941	2.561	1.1018
20	A"	1611	1501	8.824	1.0428
21	A"	1407	1311	0.004	1.1036
22	A"	1327	1236	0.114	1.3938
23	A"	1128	1051	2.037	1.1341
24	A"	904	842	0.020	1.1905
25	A"	779	726	5.988	1.0866
26	A"	250	233	0.041	1.0805
27	A"	119	111	0.680	2.5108

Unscaled Zero Point Vibrational Energy (zpe) 21572 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20097 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