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	hartrees
Energy at 0K	-2692.180247
Energy at 298.15K	-2692.190536
HF Energy	-2692.180247
Nuclear repulsion energy	234.850875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3009	22.76
2	A'	3015	2979	16.26
3	A'	2980	2944	10.58
4	A'	2968	2932	21.05
5	A'	1457	1439	7.40
6	A'	1441	1424	1.27
7	A'	1430	1412	1.38
8	A'	1360	1344	2.68
9	A'	1307	1291	3.46
10	A'	1201	1187	34.78
11	A'	1084	1071	1.11
12	A'	1014	1002	1.60
13	A'	883	873	11.60
14	A'	632	624	22.88
15	A'	299	295	1.54
16	A'	203	201	1.41
17	A"	3078	3040	10.06
18	A"	3039	3002	29.44
19	A"	3011	2974	0.25
20	A"	1446	1429	8.60
21	A"	1272	1257	0.06
22	A"	1197	1182	0.31
23	A"	1020	1007	1.96
24	A"	828	818	0.02
25	A"	725	716	4.41
26	A"	228	226	0.03
27	A"	112	111	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.843	0.000
C2	1.511	0.682	0.000
C3	2.212	2.047	0.000
Br4	-0.927	-0.901	0.000
H5	-0.361	1.362	0.894
H6	-0.361	1.362	-0.894
H7	1.813	0.101	0.883
H8	1.813	0.101	-0.883
H9	3.302	1.921	0.000
H10	1.943	2.635	-0.888
H11	1.943	2.635	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5181	1.9748	1.0950	1.0950	2.1486	2.1486	3.4740	2.7887	2.7887
C2	1.5199		1.5341	2.9067	2.1832	2.1832	1.0990	1.0990	2.1782	2.1891	2.1891
C3	2.5181	1.5341		4.3056	2.8080	2.8080	2.1737	2.1737	1.0979	1.0991	1.0991
Br4	1.9748	2.9067	4.3056		2.4984	2.4984	3.0476	3.0476	5.0843	4.6400	4.6400
H5	1.0950	2.1832	2.8080	2.4984		1.7880	2.5132	3.0777	3.8118	3.1786	2.6319
H6	1.0950	2.1832	2.8080	2.4984	1.7880		3.0777	2.5132	3.8118	2.6319	3.1786
H7	2.1486	1.0990	2.1737	3.0476	2.5132	3.0777		1.7652	2.5124	3.0949	2.5382
H8	2.1486	1.0990	2.1737	3.0476	3.0777	2.5132	1.7652		2.5124	2.5382	3.0949
H9	3.4740	2.1782	1.0979	5.0843	3.8118	3.8118	2.5124	2.5124		1.7741	1.7741
H10	2.7887	2.1891	1.0991	4.6400	3.1786	2.6319	3.0949	2.5382	1.7741		1.7765
H11	2.7887	2.1891	1.0991	4.6400	2.6319	3.1786	2.5382	3.0949	1.7741	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.084	C1	C2	H7	109.206
C1	C2	H8	109.206	C2	C1	Br4	111.903
C2	C1	H5	112.195	C2	C1	H6	112.195
C2	C3	H9	110.610	C2	C3	H10	111.404
C2	C3	H11	111.404	C3	C2	H7	110.192
C3	C2	H8	110.192	Br4	C1	H5	105.326
Br4	C1	H6	105.326	H5	C1	H6	109.456
H7	C2	H8	106.860	H9	C3	H10	107.711
H9	C3	H11	107.711	H10	C3	H11	107.834

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.146
2	C	-0.087
3	C	-0.260
4	Br	-0.155
5	H	0.123
6	H	0.123
7	H	0.075
8	H	0.075
9	H	0.089
10	H	0.081
11	H	0.081

	x	y	z	Total
	1.330	1.797	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	9.658	2.059	0.000
y	2.059	9.902	0.000
z	0.000	0.000	7.278

<r²>	209.053
(<r²>)^1/2	14.459

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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