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	hartrees
Energy at 0K	-2677.713009
Energy at 298.15K	-2677.723531
HF Energy	-2677.304577
Nuclear repulsion energy	234.495012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3007	22.11
2	A'	3133	2980	13.23
3	A'	3108	2957	4.60
4	A'	3083	2933	16.15
5	A'	1605	1527	6.13
6	A'	1592	1514	2.51
7	A'	1574	1498	2.69
8	A'	1494	1422	5.79
9	A'	1418	1349	3.93
10	A'	1315	1251	34.47
11	A'	1146	1090	5.15
12	A'	1022	972	2.09
13	A'	907	863	6.99
14	A'	692	659	17.44
15	A'	323	307	1.52
16	A'	219	208	1.51
17	A"	3201	3045	11.95
18	A"	3164	3010	23.58
19	A"	3143	2990	1.45
20	A"	1602	1524	8.60
21	A"	1387	1320	0.02
22	A"	1310	1246	0.19
23	A"	1116	1062	2.35
24	A"	905	861	0.01
25	A"	776	739	5.43
26	A"	247	235	0.04
27	A"	121	115	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.854	0.000
C2	1.522	0.637	0.000
C3	2.267	1.999	0.000
Br4	-0.944	-0.881	0.000
H5	-0.332	1.383	0.895
H6	-0.332	1.383	-0.895
H7	1.799	0.055	0.885
H8	1.799	0.055	-0.885
H9	3.351	1.839	0.000
H10	2.004	2.582	-0.889
H11	2.004	2.582	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5378	2.5399	1.9746	1.0916	1.0916	2.1584	2.1584	3.4926	2.7914	2.7914
C2	1.5378		1.5517	2.8959	2.1901	2.1901	1.0949	1.0949	2.1879	2.1917	2.1917
C3	2.5399	1.5517		4.3129	2.8170	2.8170	2.1866	2.1866	1.0950	1.0956	1.0956
Br4	1.9746	2.8959	4.3129		2.5102	2.5102	3.0301	3.0301	5.0833	4.6333	4.6333
H5	1.0916	2.1901	2.8170	2.5102		1.7901	2.5116	3.0782	3.8171	3.1743	2.6253
H6	1.0916	2.1901	2.8170	2.5102	1.7901		3.0782	2.5116	3.8171	2.6253	3.1743
H7	2.1584	1.0949	2.1866	3.0301	2.5116	3.0782		1.7692	2.5248	3.0945	2.5355
H8	2.1584	1.0949	2.1866	3.0301	3.0782	2.5116	1.7692		2.5248	2.5355	3.0945
H9	3.4926	2.1879	1.0950	5.0833	3.8171	3.8171	2.5248	2.5248		1.7765	1.7765
H10	2.7914	2.1917	1.0956	4.6333	3.1743	2.6253	3.0945	2.5355	1.7765		1.7787
H11	2.7914	2.1917	1.0956	4.6333	2.6253	3.1743	2.5355	3.0945	1.7765	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.592	C1	C2	H7	108.980
C1	C2	H8	108.980	C2	C1	Br4	110.460
C2	C1	H5	111.676	C2	C1	H6	111.676
C2	C3	H9	110.319	C2	C3	H10	110.579
C2	C3	H11	110.579	C3	C2	H7	110.220
C3	C2	H8	110.220	Br4	C1	H5	106.305
Br4	C1	H6	106.305	H5	C1	H6	110.146
H7	C2	H8	107.787	H9	C3	H10	108.382
H9	C3	H11	108.382	H10	C3	H11	108.529

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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