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	hartrees
Energy at 0K	-2688.205191
Energy at 298.15K	-2688.215756
HF Energy	-2687.603416
Nuclear repulsion energy	235.969626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3009	30.05
2	A'	3164	2982	17.15
3	A'	3127	2946	10.37
4	A'	3105	2925	27.18
5	A'	1557	1467	5.34
6	A'	1543	1454	1.38
7	A'	1540	1451	1.88
8	A'	1469	1384	1.55
9	A'	1423	1341	8.59
10	A'	1308	1233	46.81
11	A'	1155	1088	0.96
12	A'	1081	1019	0.94
13	A'	937	883	6.11
14	A'	691	651	19.15
15	A'	321	303	1.46
16	A'	215	203	1.34
17	A"	3234	3047	10.36
18	A"	3190	3006	39.16
19	A"	3169	2986	0.01
20	A"	1547	1458	7.79
21	A"	1353	1275	0.04
22	A"	1287	1213	0.76
23	A"	1099	1036	2.05
24	A"	886	835	0.04
25	A"	765	721	2.06
26	A"	243	229	0.01
27	A"	153	144	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.831	0.000
C2	1.510	0.677	0.000
C3	2.191	2.047	0.000
Br4	-0.921	-0.898	0.000
H5	-0.353	1.353	0.887
H6	-0.353	1.353	-0.887
H7	1.815	0.104	0.878
H8	1.815	0.104	-0.878
H9	3.276	1.938	0.000
H10	1.913	2.625	-0.883
H11	1.913	2.625	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5058	1.9590	1.0875	1.0875	2.1433	2.1433	3.4578	2.7671	2.7671
C2	1.5182		1.5299	2.8968	2.1711	2.1711	1.0915	1.0915	2.1696	2.1765	2.1765
C3	2.5058	1.5299		4.2845	2.7817	2.7817	2.1646	2.1646	1.0904	1.0916	1.0916
Br4	1.9590	2.8968	4.2845		2.4849	2.4849	3.0434	3.0434	5.0650	4.6066	4.6066
H5	1.0875	2.1711	2.7817	2.4849		1.7733	2.5016	3.0613	3.7808	3.1436	2.5981
H6	1.0875	2.1711	2.7817	2.4849	1.7733		3.0613	2.5016	3.7808	2.5981	3.1436
H7	2.1433	1.0915	2.1646	3.0434	2.5016	3.0613		1.7558	2.5030	3.0764	2.5224
H8	2.1433	1.0915	2.1646	3.0434	3.0613	2.5016	1.7558		2.5030	2.5224	3.0764
H9	3.4578	2.1696	1.0904	5.0650	3.7808	3.7808	2.5030	2.5030		1.7637	1.7637
H10	2.7671	2.1765	1.0916	4.6066	3.1436	2.5981	3.0764	2.5224	1.7637		1.7664
H11	2.7671	2.1765	1.0916	4.6066	2.5981	3.1436	2.5224	3.0764	1.7637	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.585	C1	C2	H7	109.341
C1	C2	H8	109.341	C2	C1	Br4	112.213
C2	C1	H5	111.793	C2	C1	H6	111.793
C2	C3	H9	110.663	C2	C3	H10	111.151
C2	C3	H11	111.151	C3	C2	H7	110.205
C3	C2	H8	110.205	Br4	C1	H5	105.723
Br4	C1	H6	105.723	H5	C1	H6	109.239
H7	C2	H8	107.090	H9	C3	H10	107.860
H9	C3	H11	107.860	H10	C3	H11	108.015

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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