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	hartrees
Energy at 0K	-2688.125672
Energy at 298.15K	-2688.136155
HF Energy	-2687.573603
Nuclear repulsion energy	235.399177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2991	25.53
2	A'	3136	2968	14.43
3	A'	3095	2929	9.35
4	A'	3075	2911	20.61
5	A'	1562	1478	5.67
6	A'	1547	1465	1.45
7	A'	1540	1458	2.11
8	A'	1469	1391	2.07
9	A'	1419	1343	6.77
10	A'	1294	1225	38.81
11	A'	1152	1090	1.70
12	A'	1082	1025	1.09
13	A'	934	884	7.05
14	A'	680	644	19.06
15	A'	319	302	1.50
16	A'	222	210	1.43
17	A"	3203	3032	10.65
18	A"	3156	2987	34.03
19	A"	3134	2966	0.17
20	A"	1552	1469	8.19
21	A"	1357	1284	0.01
22	A"	1284	1216	0.37
23	A"	1093	1034	2.02
24	A"	880	833	0.01
25	A"	761	720	3.61
26	A"	245	232	0.03
27	A"	117	111	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.847	0.000
C2	1.510	0.667	0.000
C3	2.227	2.022	0.000
Br4	-0.931	-0.892	0.000
H5	-0.351	1.371	0.892
H6	-0.351	1.371	-0.892
H7	1.802	0.083	0.881
H8	1.802	0.083	-0.881
H9	3.315	1.882	0.000
H10	1.963	2.610	-0.888
H11	1.963	2.610	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5211	2.5181	1.9726	1.0926	1.0926	2.1466	2.1466	3.4725	2.7840	2.7840
C2	1.5211		1.5324	2.8968	2.1806	2.1806	1.0968	1.0968	2.1749	2.1833	2.1833
C3	2.5181	1.5324		4.2970	2.8044	2.8044	2.1715	2.1715	1.0963	1.0972	1.0972
Br4	1.9726	2.8968	4.2970		2.5012	2.5012	3.0325	3.0325	5.0713	4.6291	4.6291
H5	1.0926	2.1806	2.8044	2.5012		1.7841	2.5088	3.0723	3.8067	3.1712	2.6247
H6	1.0926	2.1806	2.8044	2.5012	1.7841		3.0723	2.5088	3.8067	2.6247	3.1712
H7	2.1466	1.0968	2.1715	3.0325	2.5088	3.0723		1.7626	2.5100	3.0887	2.5319
H8	2.1466	1.0968	2.1715	3.0325	3.0723	2.5088	1.7626		2.5100	2.5319	3.0887
H9	3.4725	2.1749	1.0963	5.0713	3.8067	3.8067	2.5100	2.5100		1.7731	1.7731
H10	2.7840	2.1833	1.0972	4.6291	3.1712	2.6247	3.0887	2.5319	1.7731		1.7755
H11	2.7840	2.1833	1.0972	4.6291	2.6247	3.1712	2.5319	3.0887	1.7731	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.113	C1	C2	H7	109.085
C1	C2	H8	109.085	C2	C1	Br4	111.370
C2	C1	H5	112.050	C2	C1	H6	112.050
C2	C3	H9	110.569	C2	C3	H10	111.178
C2	C3	H11	111.178	C3	C2	H7	110.261
C3	C2	H8	110.261	Br4	C1	H5	105.768
Br4	C1	H6	105.768	H5	C1	H6	109.463
H7	C2	H8	106.931	H9	C3	H10	107.878
H9	C3	H11	107.878	H10	C3	H11	108.021

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

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

States and conformations

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