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	hartrees
Energy at 0K	-130.862911
Energy at 298.15K	-130.873305
HF Energy	-130.569108
Nuclear repulsion energy	105.781955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3010	44.95
2	A'	3093	2979	31.16
3	A'	3055	2942	16.04
4	A'	3018	2907	36.77
5	A'	1543	1486	7.94
6	A'	1532	1475	2.15
7	A'	1508	1452	1.95
8	A'	1459	1405	7.98
9	A'	1406	1354	5.47
10	A'	1322	1273	34.76
11	A'	1134	1092	3.82
12	A'	1045	1006	2.87
13	A'	909	876	9.12
14	A'	641	617	14.48
15	A'	300	289	1.10
16	A'	208	200	1.30
17	A"	3180	3062	25.91
18	A"	3126	3011	57.32
19	A"	3105	2990	0.75
20	A"	1537	1481	10.61
21	A"	1342	1292	0.24
22	A"	1282	1234	0.40
23	A"	1087	1047	3.12
24	A"	887	854	0.01
25	A"	779	751	6.30
26	A"	234	226	0.04
27	A"	112	107	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.000
C2	1.540	0.714	0.000
C3	2.240	2.112	0.000
Br4	-0.941	-0.934	0.000
H5	-0.357	1.395	0.904
H6	-0.357	1.395	-0.904
H7	1.851	0.139	0.891
H8	1.851	0.139	-0.891
H9	3.338	1.992	0.000
H10	1.959	2.697	-0.896
H11	1.959	2.697	0.896

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5483	2.5574	2.0411	1.1007	1.1007	2.1834	2.1834	3.5191	2.8190	2.8190
C2	1.5483		1.5636	2.9775	2.2088	2.2088	1.1054	1.1054	2.2064	2.2155	2.2155
C3	2.5574	1.5636		4.4036	2.8421	2.8421	2.1998	2.1998	1.1047	1.1058	1.1058
Br4	2.0411	2.9775	4.4036		2.5647	2.5647	3.1205	3.1205	5.1833	4.7315	4.7315
H5	1.1007	2.2088	2.8421	2.5647		1.8074	2.5408	3.1107	3.8510	3.2090	2.6572
H6	1.1007	2.2088	2.8421	2.5647	1.8074		3.1107	2.5408	3.8510	2.6572	3.2090
H7	2.1834	1.1054	2.1998	3.1205	2.5408	3.1107		1.7818	2.5376	3.1219	2.5602
H8	2.1834	1.1054	2.1998	3.1205	3.1107	2.5408	1.7818		2.5376	2.5602	3.1219
H9	3.5191	2.2064	1.1047	5.1833	3.8510	3.8510	2.5376	2.5376		1.7890	1.7890
H10	2.8190	2.2155	1.1058	4.7315	3.2090	2.6572	3.1219	2.5602	1.7890		1.7910
H11	2.8190	2.2155	1.1058	4.7315	2.6572	3.2090	2.5602	3.1219	1.7890	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.534	C1	C2	H7	109.599
C1	C2	H8	109.599	C2	C1	Br4	111.363
C2	C1	H5	111.878	C2	C1	H6	111.878
C2	C3	H9	110.375	C2	C3	H10	111.028
C2	C3	H11	111.028	C3	C2	H7	109.823
C3	C2	H8	109.823	Br4	C1	H5	105.488
Br4	C1	H6	105.488	H5	C1	H6	110.378
H7	C2	H8	107.408	H9	C3	H10	108.064
H9	C3	H11	108.064	H10	C3	H11	108.168

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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