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	hartrees
Energy at 0K	-2692.222894
Energy at 298.15K	-2692.233194
HF Energy	-2692.222894
Nuclear repulsion energy	234.765415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3021	23.97
2	A'	3015	2994	16.39
3	A'	2980	2959	10.40
4	A'	2967	2946	21.39
5	A'	1457	1447	7.06
6	A'	1441	1432	1.31
7	A'	1429	1419	1.43
8	A'	1359	1350	2.59
9	A'	1306	1297	3.40
10	A'	1201	1193	35.48
11	A'	1082	1075	1.21
12	A'	1012	1005	1.71
13	A'	882	875	11.72
14	A'	632	627	23.12
15	A'	298	296	1.51
16	A'	203	201	1.42
17	A"	3076	3054	10.87
18	A"	3037	3016	30.61
19	A"	3010	2989	0.16
20	A"	1446	1436	8.25
21	A"	1272	1263	0.03
22	A"	1197	1189	0.30
23	A"	1020	1012	2.00
24	A"	827	821	0.02
25	A"	725	720	4.66
26	A"	228	226	0.03
27	A"	112	112	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.842	0.000
C2	1.510	0.685	0.000
C3	2.206	2.051	0.000
Br4	-0.925	-0.903	0.000
H5	-0.365	1.360	0.894
H6	-0.365	1.360	-0.894
H7	1.815	0.104	0.882
H8	1.815	0.104	-0.882
H9	3.298	1.929	0.000
H10	1.936	2.640	-0.888
H11	1.936	2.640	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.5156	1.9746	1.0957	1.0957	2.1491	2.1491	3.4722	2.7872	2.7872
C2	1.5183		1.5328	2.9069	2.1840	2.1840	1.0998	1.0998	2.1777	2.1889	2.1889
C3	2.5156	1.5328		4.3041	2.8080	2.8080	2.1730	2.1730	1.0984	1.0997	1.0997
Br4	1.9746	2.9069	4.3041		2.4965	2.4965	3.0496	3.0496	5.0840	4.6391	4.6391
H5	1.0957	2.1840	2.8080	2.4965		1.7880	2.5160	3.0799	3.8125	3.1791	2.6324
H6	1.0957	2.1840	2.8080	2.4965	1.7880		3.0799	2.5160	3.8125	2.6324	3.1791
H7	2.1491	1.0998	2.1730	3.0496	2.5160	3.0799		1.7649	2.5114	3.0954	2.5388
H8	2.1491	1.0998	2.1730	3.0496	3.0799	2.5160	1.7649		2.5114	2.5388	3.0954
H9	3.4722	2.1777	1.0984	5.0840	3.8125	3.8125	2.5114	2.5114		1.7747	1.7747
H10	2.7872	2.1889	1.0997	4.6391	3.1791	2.6324	3.0954	2.5388	1.7747		1.7769
H11	2.7872	2.1889	1.0997	4.6391	2.6324	3.1791	2.5388	3.0954	1.7747	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.065	C1	C2	H7	109.300
C1	C2	H8	109.300	C2	C1	Br4	111.997
C2	C1	H5	112.326	C2	C1	H6	112.326
C2	C3	H9	110.624	C2	C3	H10	111.444
C2	C3	H11	111.444	C3	C2	H7	110.177
C3	C2	H8	110.177	Br4	C1	H5	105.180
Br4	C1	H6	105.180	H5	C1	H6	109.355
H7	C2	H8	106.717	H9	C3	H10	107.686
H9	C3	H11	107.686	H10	C3	H11	107.784

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.147
2	C	-0.151
3	C	-0.292
4	Br	-0.142
5	H	0.115
6	H	0.115
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.095
11	H	0.095

	x	y	z	Total
	1.332	1.806	0.000	2.244
CHELPG
AIM
ESP

	x	y	z
x	9.388	2.121	0.000
y	2.121	9.671	0.000
z	0.000	0.000	6.911

<r²>	209.179
(<r²>)^1/2	14.463

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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