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	hartrees
Energy at 0K	-2688.180737
Energy at 298.15K	-2688.191250
HF Energy	-2687.585392
Nuclear repulsion energy	236.655856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3020	21.22
2	A'	3179	2970	16.14
3	A'	3150	2943	8.15
4	A'	3131	2925	19.37
5	A'	1568	1465	4.20
6	A'	1552	1450	0.97
7	A'	1541	1439	1.57
8	A'	1467	1370	1.28
9	A'	1412	1320	5.87
10	A'	1293	1209	42.57
11	A'	1154	1079	1.15
12	A'	1087	1016	1.27
13	A'	937	875	7.50
14	A'	686	641	18.41
15	A'	319	298	1.40
16	A'	219	204	1.39
17	A"	3258	3044	11.32
18	A"	3228	3016	27.61
19	A"	3203	2993	0.92
20	A"	1561	1459	7.08
21	A"	1361	1272	0.01
22	A"	1288	1203	0.47
23	A"	1094	1022	1.96
24	A"	879	821	0.00
25	A"	763	713	3.09
26	A"	251	234	0.02
27	A"	120	112	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.841	0.000
C2	1.503	0.659	0.000
C3	2.217	2.006	0.000
Br4	-0.926	-0.885	0.000
H5	-0.347	1.363	0.887
H6	-0.347	1.363	-0.887
H7	1.790	0.078	0.875
H8	1.790	0.078	-0.875
H9	3.296	1.869	0.000
H10	1.954	2.589	-0.881
H11	1.954	2.589	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.5049	1.9581	1.0861	1.0861	2.1339	2.1339	3.4533	2.7657	2.7657
C2	1.5138		1.5249	2.8778	2.1691	2.1691	1.0893	1.0893	2.1639	2.1689	2.1689
C3	2.5049	1.5249		4.2704	2.7888	2.7888	2.1603	2.1603	1.0877	1.0887	1.0887
Br4	1.9581	2.8778	4.2704		2.4845	2.4845	3.0117	3.0117	5.0413	4.5972	4.5972
H5	1.0861	2.1691	2.7888	2.4845		1.7734	2.4943	3.0538	3.7842	3.1499	2.6072
H6	1.0861	2.1691	2.7888	2.4845	1.7734		3.0538	2.4943	3.7842	2.6072	3.1499
H7	2.1339	1.0893	2.1603	3.0117	2.4943	3.0538		1.7504	2.4990	3.0687	2.5166
H8	2.1339	1.0893	2.1603	3.0117	3.0538	2.4943	1.7504		2.4990	2.5166	3.0687
H9	3.4533	2.1639	1.0877	5.0413	3.7842	3.7842	2.4990	2.4990		1.7597	1.7597
H10	2.7657	2.1689	1.0887	4.5972	3.1499	2.6072	3.0687	2.5166	1.7597		1.7617
H11	2.7657	2.1689	1.0887	4.5972	2.6072	3.1499	2.5166	3.0687	1.7597	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.046	C1	C2	H7	109.033
C1	C2	H8	109.033	C2	C1	Br4	111.326
C2	C1	H5	112.037	C2	C1	H6	112.037
C2	C3	H9	110.730	C2	C3	H10	111.073
C2	C3	H11	111.073	C3	C2	H7	110.348
C3	C2	H8	110.348	Br4	C1	H5	105.812
Br4	C1	H6	105.812	H5	C1	H6	109.450
H7	C2	H8	106.928	H9	C3	H10	107.907
H9	C3	H11	107.907	H10	C3	H11	108.015

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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