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	hartrees
Energy at 0K	-2693.946180
Energy at 298.15K	-2693.956487
HF Energy	-2693.946180
Nuclear repulsion energy	233.679774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3009	39.05
2	A'	3034	2990	20.80
3	A'	2994	2951	14.06
4	A'	2975	2933	30.59
5	A'	1483	1461	5.76
6	A'	1468	1447	1.26
7	A'	1456	1435	1.35
8	A'	1384	1364	1.76
9	A'	1330	1311	4.73
10	A'	1227	1210	47.71
11	A'	1090	1075	1.59
12	A'	1006	992	2.38
13	A'	886	873	11.19
14	A'	617	608	29.25
15	A'	297	293	2.63
16	A'	207	204	1.75
17	A"	3100	3055	20.04
18	A"	3048	3005	48.27
19	A"	3024	2980	0.04
20	A"	1472	1451	8.05
21	A"	1294	1275	0.00
22	A"	1215	1198	0.42
23	A"	1036	1022	2.62
24	A"	843	830	0.00
25	A"	738	728	4.47
26	A"	228	225	0.05
27	A"	107	105	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.851	0.000
C2	1.514	0.701	0.000
C3	2.199	2.077	0.000
Br4	-0.924	-0.915	0.000
H5	-0.368	1.362	0.893
H6	-0.368	1.362	-0.893
H7	1.822	0.125	0.882
H8	1.822	0.125	-0.882
H9	3.290	1.963	0.000
H10	1.923	2.661	-0.887
H11	1.923	2.661	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5211	2.5179	1.9931	1.0930	1.0930	2.1505	2.1505	3.4729	2.7858	2.7858
C2	1.5211		1.5372	2.9244	2.1853	2.1853	1.0974	1.0974	2.1791	2.1901	2.1901
C3	2.5179	1.5372		4.3249	2.8106	2.8106	2.1748	2.1748	1.0965	1.0979	1.0979
Br4	1.9931	2.9244	4.3249		2.5087	2.5087	3.0654	3.0654	5.1028	4.6560	4.6560
H5	1.0930	2.1853	2.8106	2.5087		1.7867	2.5154	3.0786	3.8130	3.1789	2.6333
H6	1.0930	2.1853	2.8106	2.5087	1.7867		3.0786	2.5154	3.8130	2.6333	3.1789
H7	2.1505	1.0974	2.1748	3.0654	2.5154	3.0786		1.7633	2.5124	3.0939	2.5382
H8	2.1505	1.0974	2.1748	3.0654	3.0786	2.5154	1.7633		2.5124	2.5382	3.0939
H9	3.4729	2.1791	1.0965	5.1028	3.8130	3.8130	2.5124	2.5124		1.7730	1.7730
H10	2.7858	2.1901	1.0979	4.6560	3.1789	2.6333	3.0939	2.5382	1.7730		1.7749
H11	2.7858	2.1901	1.0979	4.6560	2.6333	3.1789	2.5382	3.0939	1.7730	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.070	C1	C2	H7	109.209
C1	C2	H8	109.209	C2	C1	Br4	112.081
C2	C1	H5	112.047	C2	C1	H6	112.047
C2	C3	H9	110.574	C2	C3	H10	111.348
C2	C3	H11	111.348	C3	C2	H7	110.159
C3	C2	H8	110.159	Br4	C1	H5	105.412
Br4	C1	H6	105.412	H5	C1	H6	109.430
H7	C2	H8	106.937	H9	C3	H10	107.769
H9	C3	H11	107.769	H10	C3	H11	107.874

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

using model chemistry: B97D3/6-311G**

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	-0.296
2	C	-0.222
3	C	-0.309
4	Br	-0.104
5	H	0.162
6	H	0.162
7	H	0.132
8	H	0.132
9	H	0.121
10	H	0.111
11	H	0.111

	x	y	z	Total
	1.367	1.914	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	8.501	2.177	0.000
y	2.177	9.009	0.000
z	0.000	0.000	6.100

<r²>	210.748
(<r²>)^1/2	14.517

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

using model chemistry: B97D3/6-311G**

States and conformations

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