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	hartrees
Energy at 0K	-2688.137495
Energy at 298.15K	-2688.147998
HF Energy	-2687.585368
Nuclear repulsion energy	236.254643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3023	21.59
2	A'	3176	2974	16.28
3	A'	3147	2947	8.20
4	A'	3128	2929	19.52
5	A'	1566	1466	4.06
6	A'	1550	1451	0.92
7	A'	1539	1441	1.52
8	A'	1464	1371	1.17
9	A'	1410	1320	5.64
10	A'	1290	1208	43.67
11	A'	1152	1079	1.11
12	A'	1085	1016	1.25
13	A'	935	876	7.44
14	A'	683	640	18.70
15	A'	318	298	1.44
16	A'	219	205	1.40
17	A"	3254	3047	11.62
18	A"	3224	3019	28.00
19	A"	3199	2996	0.88
20	A"	1559	1460	6.93
21	A"	1358	1272	0.01
22	A"	1286	1204	0.47
23	A"	1092	1022	1.94
24	A"	878	822	0.00
25	A"	761	713	3.02
26	A"	249	234	0.02
27	A"	118	111	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.842	0.000
C2	1.505	0.662	0.000
C3	2.218	2.012	0.000
Br4	-0.927	-0.887	0.000
H5	-0.349	1.364	0.888
H6	-0.349	1.364	-0.888
H7	1.794	0.081	0.876
H8	1.794	0.081	-0.876
H9	3.299	1.876	0.000
H10	1.954	2.595	-0.882
H11	1.954	2.595	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5158	2.5081	1.9623	1.0872	1.0872	2.1366	2.1366	3.4570	2.7692	2.7692
C2	1.5158		1.5267	2.8837	2.1720	2.1720	1.0904	1.0904	2.1658	2.1715	2.1715
C3	2.5081	1.5267		4.2778	2.7927	2.7927	2.1625	2.1625	1.0889	1.0898	1.0898
Br4	1.9623	2.8837	4.2778		2.4882	2.4882	3.0180	3.0180	5.0490	4.6049	4.6049
H5	1.0872	2.1720	2.7927	2.4882		1.7752	2.4977	3.0576	3.7889	3.1544	2.6113
H6	1.0872	2.1720	2.7927	2.4882	1.7752		3.0576	2.4977	3.7889	2.6113	3.1544
H7	2.1366	1.0904	2.1625	3.0180	2.4977	3.0576		1.7523	2.5008	3.0720	2.5192
H8	2.1366	1.0904	2.1625	3.0180	3.0576	2.4977	1.7523		2.5008	2.5192	3.0720
H9	3.4570	2.1658	1.0889	5.0490	3.7889	3.7889	2.5008	2.5008		1.7617	1.7617
H10	2.7692	2.1715	1.0898	4.6049	3.1544	2.6113	3.0720	2.5192	1.7617		1.7637
H11	2.7692	2.1715	1.0898	4.6049	2.6113	3.1544	2.5192	3.0720	1.7617	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.044	C1	C2	H7	109.044
C1	C2	H8	109.044	C2	C1	Br4	111.372
C2	C1	H5	112.064	C2	C1	H6	112.064
C2	C3	H9	110.682	C2	C3	H10	111.078
C2	C3	H11	111.078	C3	C2	H7	110.334
C3	C2	H8	110.334	Br4	C1	H5	105.755
Br4	C1	H6	105.755	H5	C1	H6	109.457
H7	C2	H8	106.937	H9	C3	H10	107.919
H9	C3	H11	107.919	H10	C3	H11	108.031

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)