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	hartrees
Energy at 0K	-2688.129366
Energy at 298.15K	-2688.139834
HF Energy	-2687.573550
Nuclear repulsion energy	235.153979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2974	27.83
2	A'	3131	2957	14.39
3	A'	3087	2915	9.64
4	A'	3068	2897	21.94
5	A'	1559	1473	5.29
6	A'	1545	1459	1.39
7	A'	1538	1452	2.04
8	A'	1467	1386	1.87
9	A'	1415	1336	6.41
10	A'	1288	1217	41.18
11	A'	1150	1086	1.62
12	A'	1079	1019	1.07
13	A'	932	880	6.99
14	A'	672	634	20.55
15	A'	316	299	1.70
16	A'	221	208	1.46
17	A"	3197	3019	10.99
18	A"	3145	2970	36.86
19	A"	3123	2949	0.05
20	A"	1550	1463	7.95
21	A"	1354	1279	0.01
22	A"	1281	1210	0.37
23	A"	1088	1027	2.00
24	A"	878	829	0.00
25	A"	760	717	3.48
26	A"	244	230	0.03
27	A"	116	110	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.848	0.000
C2	1.510	0.666	0.000
C3	2.228	2.019	0.000
Br4	-0.931	-0.892	0.000
H5	-0.353	1.372	0.892
H6	-0.353	1.372	-0.892
H7	1.801	0.081	0.881
H8	1.801	0.081	-0.881
H9	3.316	1.880	0.000
H10	1.965	2.608	-0.888
H11	1.965	2.608	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5209	2.5172	1.9731	1.0924	1.0924	2.1469	2.1469	3.4723	2.7830	2.7830
C2	1.5209		1.5317	2.8955	2.1823	2.1823	1.0971	1.0971	2.1755	2.1830	2.1830
C3	2.5172	1.5317		4.2955	2.8064	2.8064	2.1717	2.1717	1.0962	1.0974	1.0974
Br4	1.9731	2.8955	4.2955		2.5002	2.5002	3.0304	3.0304	5.0706	4.6281	4.6281
H5	1.0924	2.1823	2.8064	2.5002		1.7835	2.5111	3.0737	3.8092	3.1727	2.6267
H6	1.0924	2.1823	2.8064	2.5002	1.7835		3.0737	2.5111	3.8092	2.6267	3.1727
H7	2.1469	1.0971	2.1717	3.0304	2.5111	3.0737		1.7617	2.5113	3.0891	2.5329
H8	2.1469	1.0971	2.1717	3.0304	3.0737	2.5111	1.7617		2.5113	2.5329	3.0891
H9	3.4723	2.1755	1.0962	5.0706	3.8092	3.8092	2.5113	2.5113		1.7729	1.7729
H10	2.7830	2.1830	1.0974	4.6281	3.1727	2.6267	3.0891	2.5329	1.7729		1.7752
H11	2.7830	2.1830	1.0974	4.6281	2.6267	3.1727	2.5329	3.0891	1.7729	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.093	C1	C2	H7	109.103
C1	C2	H8	109.103	C2	C1	Br4	111.272
C2	C1	H5	112.201	C2	C1	H6	112.201
C2	C3	H9	110.663	C2	C3	H10	111.190
C2	C3	H11	111.190	C3	C2	H7	110.311
C3	C2	H8	110.311	Br4	C1	H5	105.669
Br4	C1	H6	105.669	H5	C1	H6	109.429
H7	C2	H8	106.810	H9	C3	H10	107.843
H9	C3	H11	107.843	H10	C3	H11	107.967

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

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

States and conformations

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