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	hartrees
Energy at 0K	-2690.670443
Energy at 298.15K	-2690.680942
HF Energy	-2690.085086
Nuclear repulsion energy	236.519935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3011	23.40
2	A'	3121	2966	20.26
3	A'	3095	2941	8.47
4	A'	3074	2921	21.25
5	A'	1527	1451	5.78
6	A'	1510	1435	0.84
7	A'	1501	1426	1.82
8	A'	1429	1357	1.98
9	A'	1388	1319	8.56
10	A'	1284	1220	39.03
11	A'	1137	1081	1.14
12	A'	1073	1020	1.10
13	A'	925	879	7.66
14	A'	693	658	16.08
15	A'	319	303	0.98
16	A'	218	208	1.12
17	A"	3193	3034	15.83
18	A"	3164	3007	27.74
19	A"	3142	2985	0.06
20	A"	1518	1442	8.46
21	A"	1341	1274	0.00
22	A"	1265	1202	0.69
23	A"	1084	1030	2.86
24	A"	873	830	0.03
25	A"	762	724	3.14
26	A"	242	230	0.04
27	A"	118	112	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.829	0.000
C2	1.510	0.655	0.000
C3	2.215	2.013	0.000
Br4	-0.928	-0.884	0.000
H5	-0.339	1.363	0.890
H6	-0.339	1.363	-0.890
H7	1.805	0.075	0.880
H8	1.805	0.075	-0.880
H9	3.300	1.886	0.000
H10	1.943	2.595	-0.886
H11	1.943	2.595	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5197	2.5112	1.9479	1.0914	1.0914	2.1449	2.1449	3.4654	2.7712	2.7712
C2	1.5197		1.5304	2.8821	2.1701	2.1701	1.0944	1.0944	2.1730	2.1769	2.1769
C3	2.5112	1.5304		4.2737	2.7809	2.7809	2.1674	2.1674	1.0933	1.0944	1.0944
Br4	1.9479	2.8821	4.2737		2.4872	2.4872	3.0267	3.0267	5.0542	4.5966	4.5966
H5	1.0914	2.1701	2.7809	2.4872		1.7795	2.5004	3.0635	3.7825	3.1428	2.5932
H6	1.0914	2.1701	2.7809	2.4872	1.7795		3.0635	2.5004	3.7825	2.5932	3.1428
H7	2.1449	1.0944	2.1674	3.0267	2.5004	3.0635		1.7608	2.5077	3.0804	2.5238
H8	2.1449	1.0944	2.1674	3.0267	3.0635	2.5004	1.7608		2.5077	2.5238	3.0804
H9	3.4654	2.1730	1.0933	5.0542	3.7825	3.7825	2.5077	2.5077		1.7696	1.7696
H10	2.7712	2.1769	1.0944	4.5966	3.1428	2.5932	3.0804	2.5238	1.7696		1.7716
H11	2.7712	2.1769	1.0944	4.5966	2.5932	3.1428	2.5238	3.0804	1.7696	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.837	C1	C2	H7	109.189
C1	C2	H8	109.189	C2	C1	Br4	111.843
C2	C1	H5	111.368	C2	C1	H6	111.368
C2	C3	H9	110.734	C2	C3	H10	110.976
C2	C3	H11	110.976	C3	C2	H7	110.215
C3	C2	H8	110.215	Br4	C1	H5	106.398
Br4	C1	H6	106.398	H5	C1	H6	109.217
H7	C2	H8	107.111	H9	C3	H10	107.978
H9	C3	H11	107.978	H10	C3	H11	108.075

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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