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	hartrees
Energy at 0K	-2677.756645
Energy at 298.15K	-2677.767132
HF Energy	-2677.304015
Nuclear repulsion energy	233.970618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2972	26.80
2	A'	3094	2959	12.18
3	A'	3062	2929	5.50
4	A'	3036	2904	17.24
5	A'	1585	1516	6.75
6	A'	1574	1505	2.15
7	A'	1558	1490	2.64
8	A'	1481	1416	6.14
9	A'	1410	1349	3.89
10	A'	1308	1251	30.81
11	A'	1135	1086	4.85
12	A'	1014	970	1.67
13	A'	898	859	5.92
14	A'	689	659	14.79
15	A'	320	306	1.22
16	A'	218	208	1.36
17	A"	3156	3018	12.61
18	A"	3111	2975	26.01
19	A"	3089	2954	2.61
20	A"	1582	1513	8.26
21	A"	1373	1313	0.01
22	A"	1296	1240	0.19
23	A"	1107	1059	2.24
24	A"	895	856	0.01
25	A"	767	733	5.01
26	A"	242	231	0.04
27	A"	118	113	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.855	0.000
C2	1.527	0.637	0.000
C3	2.276	2.000	0.000
Br4	-0.947	-0.881	0.000
H5	-0.331	1.388	0.897
H6	-0.331	1.388	-0.897
H7	1.804	0.052	0.887
H8	1.804	0.052	-0.887
H9	3.363	1.838	0.000
H10	2.013	2.586	-0.892
H11	2.013	2.586	0.892

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5421	2.5479	1.9771	1.0945	1.0945	2.1651	2.1651	3.5037	2.8006	2.8006
C2	1.5421		1.5553	2.9023	2.1951	2.1951	1.0984	1.0984	2.1943	2.1977	2.1977
C3	2.5479	1.5553		4.3229	2.8240	2.8240	2.1919	2.1919	1.0986	1.0994	1.0994
Br4	1.9771	2.9023	4.3229		2.5161	2.5161	3.0377	3.0377	5.0961	4.6448	4.6448
H5	1.0945	2.1951	2.8240	2.5161		1.7935	2.5189	3.0865	3.8276	3.1824	2.6320
H6	1.0945	2.1951	2.8240	2.5161	1.7935		3.0865	2.5189	3.8276	2.6320	3.1824
H7	2.1651	1.0984	2.1919	3.0377	2.5189	3.0865		1.7741	2.5313	3.1033	2.5426
H8	2.1651	1.0984	2.1919	3.0377	3.0865	2.5189	1.7741		2.5313	2.5426	3.1033
H9	3.5037	2.1943	1.0986	5.0961	3.8276	3.8276	2.5313	2.5313		1.7825	1.7825
H10	2.8006	2.1977	1.0994	4.6448	3.1824	2.6320	3.1033	2.5426	1.7825		1.7843
H11	2.8006	2.1977	1.0994	4.6448	2.6320	3.1824	2.5426	3.1033	1.7825	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.691	C1	C2	H7	109.000
C1	C2	H8	109.000	C2	C1	Br4	110.510
C2	C1	H5	111.598	C2	C1	H6	111.598
C2	C3	H9	110.360	C2	C3	H10	110.582
C2	C3	H11	110.582	C3	C2	H7	110.184
C3	C2	H8	110.184	Br4	C1	H5	106.424
Br4	C1	H6	106.424	H5	C1	H6	110.033
H7	C2	H8	107.715	H9	C3	H10	108.380
H9	C3	H11	108.380	H10	C3	H11	108.484

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: CCD/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)