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	hartrees
Energy at 0K	-2690.949237
Energy at 298.15K	-2690.959714
HF Energy	-2690.190456
Nuclear repulsion energy	237.809108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3008	19.26
2	A'	3119	2962	16.90
3	A'	3093	2937	7.11
4	A'	3073	2918	19.10
5	A'	1521	1444	6.15
6	A'	1504	1428	1.03
7	A'	1491	1415	1.89
8	A'	1415	1343	2.47
9	A'	1366	1297	4.60
10	A'	1262	1199	34.61
11	A'	1131	1074	0.96
12	A'	1066	1012	0.99
13	A'	920	874	8.50
14	A'	695	660	16.49
15	A'	317	301	0.85
16	A'	214	203	1.10
17	A"	3189	3028	9.86
18	A"	3162	3002	23.06
19	A"	3138	2979	0.15
20	A"	1515	1439	8.10
21	A"	1330	1263	0.03
22	A"	1251	1188	0.44
23	A"	1072	1017	2.02
24	A"	862	818	0.00
25	A"	751	713	3.27
26	A"	240	228	0.02
27	A"	117	111	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.825	0.000
C2	1.503	0.646	0.000
C3	2.202	2.001	0.000
Br4	-0.922	-0.878	0.000
H5	-0.342	1.355	0.885
H6	-0.342	1.355	-0.885
H7	1.795	0.068	0.876
H8	1.795	0.068	-0.876
H9	3.283	1.881	0.000
H10	1.930	2.582	-0.881
H11	1.930	2.582	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5131	2.4963	1.9368	1.0866	1.0866	2.1363	2.1363	3.4490	2.7546	2.7546
C2	1.5131		1.5249	2.8640	2.1650	2.1650	1.0897	1.0897	2.1670	2.1693	2.1693
C3	2.4963	1.5249		4.2485	2.7699	2.7699	2.1613	2.1613	1.0882	1.0895	1.0895
Br4	1.9368	2.8640	4.2485		2.4709	2.4709	3.0076	3.0076	5.0297	4.5698	4.5698
H5	1.0866	2.1650	2.7699	2.4709		1.7703	2.4947	3.0536	3.7687	3.1283	2.5822
H6	1.0866	2.1650	2.7699	2.4709	1.7703		3.0536	2.4947	3.7687	2.5822	3.1283
H7	2.1363	1.0897	2.1613	3.0076	2.4947	3.0536		1.7516	2.5039	3.0702	2.5180
H8	2.1363	1.0897	2.1613	3.0076	3.0536	2.4947	1.7516		2.5039	2.5180	3.0702
H9	3.4490	2.1670	1.0882	5.0297	3.7687	3.7687	2.5039	2.5039		1.7604	1.7604
H10	2.7546	2.1693	1.0895	4.5698	3.1283	2.5822	3.0702	2.5180	1.7604		1.7617
H11	2.7546	2.1693	1.0895	4.5698	2.5822	3.1283	2.5180	3.0702	1.7604	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.510	C1	C2	H7	109.240
C1	C2	H8	109.240	C2	C1	Br4	111.643
C2	C1	H5	111.716	C2	C1	H6	111.716
C2	C3	H9	110.949	C2	C3	H10	111.052
C2	C3	H11	111.052	C3	C2	H7	110.402
C3	C2	H8	110.402	Br4	C1	H5	106.188
Br4	C1	H6	106.188	H5	C1	H6	109.088
H7	C2	H8	106.968	H9	C3	H10	107.874
H9	C3	H11	107.874	H10	C3	H11	107.896

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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