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	hartrees
Energy at 0K	-2688.080926
Energy at 298.15K	-2688.091423
HF Energy	-2687.573838
Nuclear repulsion energy	235.879092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3017	20.20
2	A'	3156	2976	13.84
3	A'	3123	2945	7.95
4	A'	3105	2928	18.10
5	A'	1570	1481	6.05
6	A'	1556	1468	1.37
7	A'	1545	1457	1.83
8	A'	1471	1387	2.48
9	A'	1413	1332	6.78
10	A'	1293	1219	39.49
11	A'	1155	1089	1.83
12	A'	1085	1023	1.53
13	A'	937	883	8.55
14	A'	681	643	19.84
15	A'	319	301	1.55
16	A'	221	209	1.50
17	A"	3231	3047	9.06
18	A"	3196	3014	27.38
19	A"	3172	2991	0.72
20	A"	1564	1474	8.62
21	A"	1360	1283	0.01
22	A"	1288	1215	0.39
23	A"	1095	1032	2.19
24	A"	883	832	0.02
25	A"	765	722	4.07
26	A"	249	235	0.03
27	A"	119	112	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.845	0.000
C2	1.506	0.664	0.000
C3	2.217	2.018	0.000
Br4	-0.927	-0.890	0.000
H5	-0.350	1.368	0.892
H6	-0.350	1.368	-0.892
H7	1.796	0.082	0.880
H8	1.796	0.082	-0.880
H9	3.302	1.880	0.000
H10	1.952	2.603	-0.886
H11	1.952	2.603	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.5079	1.9674	1.0911	1.0911	2.1410	2.1410	3.4604	2.7718	2.7718
C2	1.5167		1.5289	2.8869	2.1760	2.1760	1.0946	1.0946	2.1691	2.1776	2.1776
C3	2.5079	1.5289		4.2824	2.7943	2.7943	2.1677	2.1677	1.0937	1.0944	1.0944
Br4	1.9674	2.8869	4.2824		2.4951	2.4951	3.0224	3.0224	5.0555	4.6122	4.6122
H5	1.0911	2.1760	2.7943	2.4951		1.7833	2.5020	3.0659	3.7943	3.1597	2.6123
H6	1.0911	2.1760	2.7943	2.4951	1.7833		3.0659	2.5020	3.7943	2.6123	3.1597
H7	2.1410	1.0946	2.1677	3.0224	2.5020	3.0659		1.7606	2.5052	3.0819	2.5257
H8	2.1410	1.0946	2.1677	3.0224	3.0659	2.5020	1.7606		2.5052	2.5257	3.0819
H9	3.4604	2.1691	1.0937	5.0555	3.7943	3.7943	2.5052	2.5052		1.7694	1.7694
H10	2.7718	2.1776	1.0944	4.6122	3.1597	2.6123	3.0819	2.5257	1.7694		1.7718
H11	2.7718	2.1776	1.0944	4.6122	2.6123	3.1597	2.5257	3.0819	1.7694	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.860	C1	C2	H7	109.077
C1	C2	H8	109.077	C2	C1	Br4	111.245
C2	C1	H5	112.074	C2	C1	H6	112.074
C2	C3	H9	110.498	C2	C3	H10	111.136
C2	C3	H11	111.136	C3	C2	H7	110.331
C3	C2	H8	110.331	Br4	C1	H5	105.733
Br4	C1	H6	105.733	H5	C1	H6	109.607
H7	C2	H8	107.073	H9	C3	H10	107.924
H9	C3	H11	107.924	H10	C3	H11	108.092

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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