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	hartrees
Energy at 0K	-2677.305448
Energy at 298.15K	-2677.316095
HF Energy	-2677.305448
Nuclear repulsion energy	235.830342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	2956	23.20
2	A'	3262	2944	27.54
3	A'	3232	2917	4.75
4	A'	3196	2885	24.02
5	A'	1674	1511	8.03
6	A'	1660	1498	3.11
7	A'	1644	1484	4.33
8	A'	1576	1422	8.41
9	A'	1499	1353	5.27
10	A'	1399	1263	43.20
11	A'	1207	1090	7.67
12	A'	1059	956	1.51
13	A'	946	854	5.88
14	A'	718	648	30.08
15	A'	336	303	2.52
16	A'	231	209	1.49
17	A"	3339	3014	10.10
18	A"	3278	2958	26.36
19	A"	3246	2930	10.23
20	A"	1672	1509	10.22
21	A"	1461	1319	0.01
22	A"	1373	1239	0.16
23	A"	1180	1065	2.49
24	A"	948	855	0.02
25	A"	814	735	6.18
26	A"	251	227	0.05
27	A"	122	110	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.845	0.000
C2	1.517	0.642	0.000
C3	2.244	2.003	0.000
Br4	-0.937	-0.881	0.000
H5	-0.332	1.366	0.883
H6	-0.332	1.366	-0.883
H7	1.799	0.070	0.874
H8	1.799	0.070	-0.874
H9	3.318	1.858	0.000
H10	1.981	2.580	-0.880
H11	1.981	2.580	0.880

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5303	2.5249	1.9633	1.0778	1.0778	2.1455	2.1455	3.4690	2.7768	2.7768
C2	1.5303		1.5427	2.8874	2.1733	2.1733	1.0825	1.0825	2.1729	2.1786	2.1786
C3	2.5249	1.5427		4.2928	2.7967	2.7967	2.1675	2.1675	1.0838	1.0846	1.0846
Br4	1.9633	2.8874	4.2928		2.4884	2.4884	3.0254	3.0254	5.0594	4.6114	4.6114
H5	1.0778	2.1733	2.7967	2.4884		1.7656	2.4950	3.0517	3.7876	3.1517	2.6129
H6	1.0778	2.1733	2.7967	2.4884	1.7656		3.0517	2.4950	3.7876	2.6129	3.1517
H7	2.1455	1.0825	2.1675	3.0254	2.4950	3.0517		1.7488	2.5033	3.0679	2.5171
H8	2.1455	1.0825	2.1675	3.0254	3.0517	2.4950	1.7488		2.5033	2.5171	3.0679
H9	3.4690	2.1729	1.0838	5.0594	3.7876	3.7876	2.5033	2.5033		1.7557	1.7557
H10	2.7768	2.1786	1.0846	4.6114	3.1517	2.6129	3.0679	2.5171	1.7557		1.7592
H11	2.7768	2.1786	1.0846	4.6114	2.6129	3.1517	2.5171	3.0679	1.7557	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.496	C1	C2	H7	109.198
C1	C2	H8	109.198	C2	C1	Br4	110.871
C2	C1	H5	111.708	C2	C1	H6	111.708
C2	C3	H9	110.427	C2	C3	H10	110.833
C2	C3	H11	110.833	C3	C2	H7	110.069
C3	C2	H8	110.069	Br4	C1	H5	106.136
Br4	C1	H6	106.136	H5	C1	H6	109.993
H7	C2	H8	107.758	H9	C3	H10	108.133
H9	C3	H11	108.133	H10	C3	H11	108.385

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.431
2	C	-0.448
3	C	-0.594
4	Br	-0.122
5	H	0.252
6	H	0.252
7	H	0.233
8	H	0.233
9	H	0.216
10	H	0.204
11	H	0.204

	x	y	z	Total
	1.323	1.865	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	6.990	1.691	0.000
y	1.691	7.524	0.000
z	0.000	0.000	5.369

<r²>	207.469
(<r²>)^1/2	14.404

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

using model chemistry: HF/3-21G*

States and conformations

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