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	hartrees
Energy at 0K	-2690.248906
Energy at 298.15K	-2690.259286
HF Energy	-2690.248906
Nuclear repulsion energy	234.361516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2991	32.51
2	A'	3110	2979	14.51
3	A'	3063	2934	11.67
4	A'	3047	2919	24.19
5	A'	1538	1474	4.55
6	A'	1522	1458	0.97
7	A'	1513	1450	1.36
8	A'	1439	1379	1.20
9	A'	1382	1324	3.92
10	A'	1263	1210	51.11
11	A'	1123	1076	1.69
12	A'	1040	996	1.77
13	A'	909	871	8.84
14	A'	645	618	26.70
15	A'	306	293	2.32
16	A'	213	204	1.64
17	A"	3175	3041	13.35
18	A"	3118	2987	41.13
19	A"	3094	2964	0.02
20	A"	1529	1465	7.36
21	A"	1334	1278	0.01
22	A"	1255	1202	0.26
23	A"	1062	1018	2.01
24	A"	860	824	0.01
25	A"	752	721	4.08
26	A"	238	228	0.03
27	A"	113	108	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.851	0.000
C2	1.512	0.681	0.000
C3	2.226	2.040	0.000
Br4	-0.931	-0.901	0.000
H5	-0.361	1.367	0.891
H6	-0.361	1.367	-0.891
H7	1.809	0.098	0.879
H8	1.809	0.098	-0.879
H9	3.313	1.904	0.000
H10	1.965	2.631	-0.886
H11	1.965	2.631	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5215	2.5241	1.9834	1.0910	1.0910	2.1477	2.1477	3.4764	2.7950	2.7950
C2	1.5215		1.5353	2.9100	2.1845	2.1845	1.0961	1.0961	2.1768	2.1887	2.1887
C3	2.5241	1.5353		4.3144	2.8179	2.8179	2.1721	2.1721	1.0953	1.0965	1.0965
Br4	1.9834	2.9100	4.3144		2.5022	2.5022	3.0458	3.0458	5.0865	4.6515	4.6515
H5	1.0910	2.1845	2.8179	2.5022		1.7813	2.5139	3.0746	3.8184	3.1877	2.6466
H6	1.0910	2.1845	2.8179	2.5022	1.7813		3.0746	2.5139	3.8184	2.6466	3.1877
H7	2.1477	1.0961	2.1721	3.0458	2.5139	3.0746		1.7588	2.5089	3.0909	2.5371
H8	2.1477	1.0961	2.1721	3.0458	3.0746	2.5139	1.7588		2.5089	2.5371	3.0909
H9	3.4764	2.1768	1.0953	5.0865	3.8184	3.8184	2.5089	2.5089		1.7698	1.7698
H10	2.7950	2.1887	1.0965	4.6515	3.1877	2.6466	3.0909	2.5371	1.7698		1.7721
H11	2.7950	2.1887	1.0965	4.6515	2.6466	3.1877	2.5371	3.0909	1.7698	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.323	C1	C2	H7	109.192
C1	C2	H8	109.192	C2	C1	Br4	111.575
C2	C1	H5	112.436	C2	C1	H6	112.436
C2	C3	H9	110.568	C2	C3	H10	111.444
C2	C3	H11	111.444	C3	C2	H7	110.152
C3	C2	H8	110.152	Br4	C1	H5	105.232
Br4	C1	H6	105.232	H5	C1	H6	109.448
H7	C2	H8	106.710	H9	C3	H10	107.701
H9	C3	H11	107.701	H10	C3	H11	107.814

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.283
2	C	-0.251
3	C	-0.453
4	Br	-0.158
5	H	0.185
6	H	0.185
7	H	0.159
8	H	0.159
9	H	0.158
10	H	0.149
11	H	0.149

	x	y	z	Total
	1.323	1.853	0.000	2.277
CHELPG
AIM
ESP

	x	y	z
x	7.803	1.785	0.000
y	1.785	8.163	0.000
z	0.000	0.000	5.953

<r²>	209.453
(<r²>)^1/2	14.472

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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