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	hartrees
Energy at 0K	-2679.111115
Energy at 298.15K	-2679.121496
HF Energy	-2679.111115
Nuclear repulsion energy	232.521824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3032	24.20
2	A'	3040	3012	14.41
3	A'	3004	2977	7.30
4	A'	2982	2954	18.52
5	A'	1523	1510	9.26
6	A'	1507	1493	3.69
7	A'	1482	1468	3.18
8	A'	1412	1400	9.73
9	A'	1336	1324	4.96
10	A'	1250	1239	32.48
11	A'	1103	1093	4.81
12	A'	1004	995	4.74
13	A'	897	888	15.11
14	A'	656	650	20.90
15	A'	305	302	1.60
16	A'	206	204	1.57
17	A"	3109	3080	15.53
18	A"	3061	3034	25.51
19	A"	3035	3008	0.56
20	A"	1518	1504	11.38
21	A"	1321	1309	0.01
22	A"	1240	1228	0.04
23	A"	1056	1047	3.10
24	A"	850	843	0.11
25	A"	748	741	9.05
26	A"	239	237	0.07
27	A"	115	114	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.861	0.000
C2	1.520	0.698	0.000
C3	2.199	2.090	0.000
Br4	-0.925	-0.921	0.000
H5	-0.355	1.383	0.901
H6	-0.355	1.383	-0.901
H7	1.827	0.124	0.892
H8	1.827	0.124	-0.892
H9	3.297	1.984	0.000
H10	1.907	2.668	-0.895
H11	1.907	2.668	0.895

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5287	2.5189	2.0074	1.1001	1.1001	2.1625	2.1625	3.4837	2.7755	2.7755
C2	1.5287		1.5483	2.9324	2.1899	2.1899	1.1045	1.1045	2.1940	2.1977	2.1977
C3	2.5189	1.5483		4.3383	2.7986	2.7986	2.1909	2.1909	1.1039	1.1048	1.1048
Br4	2.0074	2.9324	4.3383		2.5384	2.5384	3.0754	3.0754	5.1252	4.6581	4.6581
H5	1.1001	2.1899	2.7986	2.5384		1.8021	2.5190	3.0919	3.8096	3.1614	2.6013
H6	1.1001	2.1899	2.7986	2.5384	1.8021		3.0919	2.5190	3.8096	2.6013	3.1614
H7	2.1625	1.1045	2.1909	3.0754	2.5190	3.0919		1.7839	2.5339	3.1101	2.5452
H8	2.1625	1.1045	2.1909	3.0754	3.0919	2.5190	1.7839		2.5339	2.5452	3.1101
H9	3.4837	2.1940	1.1039	5.1252	3.8096	3.8096	2.5339	2.5339		1.7894	1.7894
H10	2.7755	2.1977	1.1048	4.6581	3.1614	2.6013	3.1101	2.5452	1.7894		1.7910
H11	2.7755	2.1977	1.1048	4.6581	2.6013	3.1614	2.5452	3.1101	1.7894	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.894	C1	C2	H7	109.361
C1	C2	H8	109.361	C2	C1	Br4	111.328
C2	C1	H5	111.787	C2	C1	H6	111.787
C2	C3	H9	110.515	C2	C3	H10	110.750
C2	C3	H11	110.750	C3	C2	H7	110.234
C3	C2	H8	110.234	Br4	C1	H5	105.814
Br4	C1	H6	105.814	H5	C1	H6	109.982
H7	C2	H8	107.717	H9	C3	H10	108.220
H9	C3	H11	108.220	H10	C3	H11	108.293

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

using model chemistry: PBEPBE/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	-0.616
2	C	-0.410
3	C	-0.597
4	Br	0.029
5	H	0.257
6	H	0.257
7	H	0.226
8	H	0.226
9	H	0.215
10	H	0.207
11	H	0.207

	x	y	z	Total
	1.212	1.758	0.000	2.135
CHELPG
AIM
ESP

	x	y	z
x	6.750	2.078	0.000
y	2.078	7.624	0.000
z	0.000	0.000	4.777

<r²>	211.743
(<r²>)^1/2	14.551

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

using model chemistry: PBEPBE/3-21G

States and conformations

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