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	hartrees
Energy at 0K	-2688.120814
Energy at 298.15K	-2688.131301
HF Energy	-2687.573819
Nuclear repulsion energy	235.455607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2990	24.38
2	A'	3164	2970	12.68
3	A'	3120	2929	9.27
4	A'	3101	2910	19.85
5	A'	1569	1473	5.92
6	A'	1555	1459	1.51
7	A'	1548	1453	2.15
8	A'	1475	1384	2.21
9	A'	1423	1335	6.87
10	A'	1296	1217	39.83
11	A'	1156	1085	1.74
12	A'	1086	1019	1.17
13	A'	937	880	7.39
14	A'	679	637	20.27
15	A'	319	299	1.64
16	A'	221	208	1.50
17	A"	3232	3033	9.22
18	A"	3181	2986	33.67
19	A"	3159	2965	0.14
20	A"	1559	1464	8.56
21	A"	1362	1278	0.01
22	A"	1288	1209	0.36
23	A"	1095	1028	2.09
24	A"	883	829	0.01
25	A"	764	717	3.78
26	A"	245	230	0.03
27	A"	117	110	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.847	0.000
C2	1.509	0.664	0.000
C3	2.227	2.016	0.000
Br4	-0.930	-0.890	0.000
H5	-0.352	1.369	0.890
H6	-0.352	1.369	-0.890
H7	1.799	0.080	0.879
H8	1.799	0.080	-0.879
H9	3.312	1.876	0.000
H10	1.964	2.603	-0.886
H11	1.964	2.603	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.5152	1.9703	1.0901	1.0901	2.1445	2.1445	3.4679	2.7796	2.7796
C2	1.5201		1.5309	2.8920	2.1797	2.1797	1.0948	1.0948	2.1721	2.1801	2.1801
C3	2.5152	1.5309		4.2909	2.8038	2.8038	2.1692	2.1692	1.0939	1.0950	1.0950
Br4	1.9703	2.8920	4.2909		2.4958	2.4958	3.0268	3.0268	5.0637	4.6220	4.6220
H5	1.0901	2.1797	2.8038	2.4958		1.7806	2.5074	3.0689	3.8040	3.1687	2.6241
H6	1.0901	2.1797	2.8038	2.4958	1.7806		3.0689	2.5074	3.8040	2.6241	3.1687
H7	2.1445	1.0948	2.1692	3.0268	2.5074	3.0689		1.7585	2.5073	3.0841	2.5290
H8	2.1445	1.0948	2.1692	3.0268	3.0689	2.5074	1.7585		2.5073	2.5290	3.0841
H9	3.4679	2.1721	1.0939	5.0637	3.8040	3.8040	2.5073	2.5073		1.7696	1.7696
H10	2.7796	2.1801	1.0950	4.6220	3.1687	2.6241	3.0841	2.5290	1.7696		1.7718
H11	2.7796	2.1801	1.0950	4.6220	2.6241	3.1687	2.5290	3.0841	1.7696	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.053	C1	C2	H7	109.105
C1	C2	H8	109.105	C2	C1	Br4	111.247
C2	C1	H5	112.198	C2	C1	H6	112.198
C2	C3	H9	110.588	C2	C3	H10	111.160
C2	C3	H11	111.160	C3	C2	H7	110.308
C3	C2	H8	110.308	Br4	C1	H5	105.643
Br4	C1	H6	105.643	H5	C1	H6	109.511
H7	C2	H8	106.856	H9	C3	H10	107.893
H9	C3	H11	107.893	H10	C3	H11	108.009

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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