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	hartrees
Energy at 0K	-2688.160688
Energy at 298.15K	-2688.171185
HF Energy	-2687.573863
Nuclear repulsion energy	235.794363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2990	24.18
2	A'	3165	2970	12.78
3	A'	3121	2928	9.28
4	A'	3101	2910	19.68
5	A'	1570	1473	6.03
6	A'	1555	1459	1.53
7	A'	1548	1452	2.21
8	A'	1476	1385	2.34
9	A'	1425	1337	7.05
10	A'	1299	1219	38.77
11	A'	1157	1086	1.78
12	A'	1087	1020	1.18
13	A'	939	881	7.40
14	A'	682	640	19.87
15	A'	320	300	1.58
16	A'	222	208	1.47
17	A"	3232	3033	9.12
18	A"	3182	2985	33.42
19	A"	3159	2964	0.17
20	A"	1560	1464	8.67
21	A"	1363	1279	0.01
22	A"	1290	1210	0.36
23	A"	1097	1029	2.10
24	A"	884	829	0.01
25	A"	765	717	3.84
26	A"	246	231	0.03
27	A"	118	111	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.846	0.000
C2	1.507	0.663	0.000
C3	2.224	2.015	0.000
Br4	-0.929	-0.889	0.000
H5	-0.349	1.369	0.891
H6	-0.349	1.369	-0.891
H7	1.796	0.080	0.880
H8	1.796	0.080	-0.880
H9	3.309	1.874	0.000
H10	1.961	2.602	-0.886
H11	1.961	2.602	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5181	2.5122	1.9686	1.0901	1.0901	2.1422	2.1422	3.4646	2.7768	2.7768
C2	1.5181		1.5298	2.8886	2.1766	2.1766	1.0946	1.0946	2.1705	2.1790	2.1790
C3	2.5122	1.5298		4.2864	2.7988	2.7988	2.1680	2.1680	1.0939	1.0949	1.0949
Br4	1.9686	2.8886	4.2864		2.4956	2.4956	3.0233	3.0233	5.0587	4.6175	4.6175
H5	1.0901	2.1766	2.7988	2.4956		1.7813	2.5033	3.0661	3.7988	3.1644	2.6186
H6	1.0901	2.1766	2.7988	2.4956	1.7813		3.0661	2.5033	3.7988	2.6186	3.1644
H7	2.1422	1.0946	2.1680	3.0233	2.5033	3.0661		1.7595	2.5057	3.0830	2.5272
H8	2.1422	1.0946	2.1680	3.0233	3.0661	2.5033	1.7595		2.5057	2.5272	3.0830
H9	3.4646	2.1705	1.0939	5.0587	3.7988	3.7988	2.5057	2.5057		1.7698	1.7698
H10	2.7768	2.1790	1.0949	4.6175	3.1644	2.6186	3.0830	2.5272	1.7698		1.7720
H11	2.7768	2.1790	1.0949	4.6175	2.6186	3.1644	2.5272	3.0830	1.7698	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.020	C1	C2	H7	109.074
C1	C2	H8	109.074	C2	C1	Br4	111.225
C2	C1	H5	112.089	C2	C1	H6	112.089
C2	C3	H9	110.537	C2	C3	H10	111.157
C2	C3	H11	111.157	C3	C2	H7	110.300
C3	C2	H8	110.300	Br4	C1	H5	105.740
Br4	C1	H6	105.740	H5	C1	H6	109.580
H7	C2	H8	106.973	H9	C3	H10	107.912
H9	C3	H11	107.912	H10	C3	H11	108.032

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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