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	hartrees
Energy at 0K	-2688.049433
Energy at 298.15K	-2688.059977
HF Energy	-2687.574167
Nuclear repulsion energy	236.220361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2987	30.08
2	A'	3214	2976	14.38
3	A'	3167	2932	9.69
4	A'	3145	2911	23.40
5	A'	1597	1478	5.28
6	A'	1582	1465	1.17
7	A'	1576	1459	2.55
8	A'	1506	1394	1.70
9	A'	1453	1345	7.93
10	A'	1327	1228	45.79
11	A'	1176	1089	1.89
12	A'	1101	1019	1.07
13	A'	952	881	7.08
14	A'	691	639	25.80
15	A'	324	300	2.08
16	A'	226	209	1.53
17	A"	3282	3039	10.14
18	A"	3224	2985	39.27
19	A"	3203	2965	0.07
20	A"	1587	1470	8.12
21	A"	1389	1286	0.01
22	A"	1313	1216	0.39
23	A"	1119	1036	1.97
24	A"	899	832	0.00
25	A"	776	719	3.48
26	A"	249	230	0.03
27	A"	119	110	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.842	0.000
C2	1.506	0.661	0.000
C3	2.222	2.010	0.000
Br4	-0.928	-0.886	0.000
H5	-0.350	1.362	0.886
H6	-0.350	1.362	-0.886
H7	1.796	0.080	0.876
H8	1.796	0.080	-0.876
H9	3.303	1.872	0.000
H10	1.961	2.596	-0.882
H11	1.961	2.596	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5168	2.5102	1.9615	1.0855	1.0855	2.1389	2.1389	3.4596	2.7749	2.7749
C2	1.5168		1.5273	2.8842	2.1730	2.1730	1.0904	1.0904	2.1666	2.1750	2.1750
C3	2.5102	1.5273		4.2791	2.7962	2.7962	2.1620	2.1620	1.0899	1.0910	1.0910
Br4	1.9615	2.8842	4.2791		2.4850	2.4850	3.0205	3.0205	5.0504	4.6099	4.6099
H5	1.0855	2.1730	2.7962	2.4850		1.7719	2.5006	3.0588	3.7931	3.1604	2.6194
H6	1.0855	2.1730	2.7962	2.4850	1.7719		3.0588	2.5006	3.7931	2.6194	3.1604
H7	2.1389	1.0904	2.1620	3.0205	2.5006	3.0588		1.7514	2.4994	3.0742	2.5219
H8	2.1389	1.0904	2.1620	3.0205	3.0588	2.5006	1.7514		2.4994	2.5219	3.0742
H9	3.4596	2.1666	1.0899	5.0504	3.7931	3.7931	2.4994	2.4994		1.7621	1.7621
H10	2.7749	2.1750	1.0910	4.6099	3.1604	2.6194	3.0742	2.5219	1.7621		1.7647
H11	2.7749	2.1750	1.0910	4.6099	2.6194	3.1604	2.5219	3.0742	1.7621	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.098	C1	C2	H7	109.149
C1	C2	H8	109.149	C2	C1	Br4	111.392
C2	C1	H5	112.170	C2	C1	H6	112.170
C2	C3	H9	110.644	C2	C3	H10	111.246
C2	C3	H11	111.246	C3	C2	H7	110.247
C3	C2	H8	110.247	Br4	C1	H5	105.656
Br4	C1	H6	105.656	H5	C1	H6	109.397
H7	C2	H8	106.847	H9	C3	H10	107.801
H9	C3	H11	107.801	H10	C3	H11	107.953

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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