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	hartrees
Energy at 0K	-131.070778
Energy at 298.15K	-131.081178
HF Energy	-130.775852
Nuclear repulsion energy	105.909389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3015	43.23
2	A'	3092	2985	31.71
3	A'	3053	2947	16.34
4	A'	3017	2912	36.90
5	A'	1544	1490	7.95
6	A'	1532	1479	2.45
7	A'	1507	1454	2.01
8	A'	1459	1408	8.01
9	A'	1406	1357	7.45
10	A'	1324	1278	40.69
11	A'	1134	1095	4.43
12	A'	1044	1008	3.46
13	A'	910	878	9.46
14	A'	647	624	18.87
15	A'	302	292	1.31
16	A'	209	202	1.40
17	A"	3179	3069	23.02
18	A"	3124	3016	57.12
19	A"	3103	2995	0.25
20	A"	1537	1484	10.77
21	A"	1341	1295	0.21
22	A"	1282	1237	0.38
23	A"	1088	1050	3.82
24	A"	887	856	0.04
25	A"	780	753	6.28
26	A"	234	226	0.05
27	A"	110	106	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.000
C2	1.538	0.702	0.000
C3	2.248	2.095	0.000
Br4	-0.942	-0.925	0.000
H5	-0.355	1.392	0.904
H6	-0.355	1.392	-0.904
H7	1.846	0.125	0.891
H8	1.846	0.125	-0.891
H9	3.345	1.965	0.000
H10	1.972	2.682	-0.895
H11	1.972	2.682	0.895

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5475	2.5575	2.0314	1.1007	1.1007	2.1821	2.1821	3.5180	2.8207	2.8207
C2	1.5475		1.5631	2.9665	2.2084	2.2084	1.1053	1.1053	2.2045	2.2157	2.2157
C3	2.5575	1.5631		4.3928	2.8437	2.8437	2.1993	2.1993	1.1047	1.1057	1.1057
Br4	2.0314	2.9665	4.3928		2.5555	2.5555	3.1093	3.1093	5.1704	4.7228	4.7228
H5	1.1007	2.2084	2.8437	2.5555		1.8086	2.5395	3.1099	3.8517	3.2123	2.6607
H6	1.1007	2.2084	2.8437	2.5555	1.8086		3.1099	2.5395	3.8517	2.6607	3.2123
H7	2.1821	1.1053	2.1993	3.1093	2.5395	3.1099		1.7817	2.5356	3.1219	2.5603
H8	2.1821	1.1053	2.1993	3.1093	3.1099	2.5395	1.7817		2.5356	2.5603	3.1219
H9	3.5180	2.2045	1.1047	5.1704	3.8517	3.8517	2.5356	2.5356		1.7888	1.7888
H10	2.8207	2.2157	1.1057	4.7228	3.2123	2.6607	3.1219	2.5603	1.7888		1.7910
H11	2.8207	2.2157	1.1057	4.7228	2.6607	3.2123	2.5603	3.1219	1.7888	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.612	C1	C2	H7	109.557
C1	C2	H8	109.557	C2	C1	Br4	111.248
C2	C1	H5	111.905	C2	C1	H6	111.905
C2	C3	H9	110.272	C2	C3	H10	111.086
C2	C3	H11	111.086	C3	C2	H7	109.825
C3	C2	H8	109.825	Br4	C1	H5	105.464
Br4	C1	H6	105.464	H5	C1	H6	110.479
H7	C2	H8	107.405	H9	C3	H10	108.057
H9	C3	H11	108.057	H10	C3	H11	108.170

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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