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	hartrees
Energy at 0K	-2692.645694
Energy at 298.15K	-2692.655961
HF Energy	-2692.645694
Nuclear repulsion energy	245.898310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3039	32.56
2	A'	3027	3015	15.36
3	A'	3008	2996	10.85
4	A'	2949	2938	39.49
5	A'	1472	1466	6.30
6	A'	1455	1449	10.17
7	A'	1385	1379	3.91
8	A'	1212	1207	41.52
9	A'	1142	1137	42.32
10	A'	1024	1020	9.46
11	A'	848	845	11.23
12	A'	496	494	21.13
13	A'	395	394	2.59
14	A'	279	278	3.94
15	A'	246	245	1.14
16	A"	3043	3031	13.82
17	A"	3009	2998	5.57
18	A"	2943	2931	9.19
19	A"	1452	1446	0.36
20	A"	1443	1437	2.47
21	A"	1369	1363	10.25
22	A"	1324	1319	2.78
23	A"	1103	1099	2.39
24	A"	924	920	2.07
25	A"	919	915	0.09
26	A"	270	269	0.59
27	A"	229	228	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-0.945	0.000
Br2	-0.066	1.037	0.000
H3	1.544	-0.887	0.000
C4	-0.066	-1.592	1.285
C5	-0.066	-1.592	-1.285
H6	-1.163	-1.577	1.326
H7	0.264	-2.645	1.314
H8	0.324	-1.087	2.178
H9	-1.163	-1.577	-1.326
H10	0.264	-2.645	-1.314
H11	0.324	-1.087	-2.178

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0470	1.0955	1.5285	1.5285	2.1816	2.1564	2.1860	2.1816	2.1564	2.1860
Br2	2.0470		2.5077	2.9260	2.9260	3.1292	3.9223	3.0668	3.1292	3.9223	3.0668
H3	1.0955	2.5077		2.1769	2.1769	3.0923	2.5404	2.5041	3.0923	2.5404	2.5041
C4	1.5285	2.9260	2.1769		2.5701	1.0986	1.1031	1.0969	2.8323	2.8230	3.5209
C5	1.5285	2.9260	2.1769	2.5701		2.8323	2.8230	3.5209	1.0986	1.1031	1.0969
H6	2.1816	3.1292	3.0923	1.0986	2.8323		1.7825	1.7823	2.6517	3.1850	3.8374
H7	2.1564	3.9223	2.5404	1.1031	2.8230	1.7825		1.7818	3.1850	2.6273	3.8233
H8	2.1860	3.0668	2.5041	1.0969	3.5209	1.7823	1.7818		3.8374	3.8233	4.3554
H9	2.1816	3.1292	3.0923	2.8323	1.0986	2.6517	3.1850	3.8374		1.7825	1.7823
H10	2.1564	3.9223	2.5404	2.8230	1.1031	3.1850	2.6273	3.8233	1.7825		1.7818
H11	2.1860	3.0668	2.5041	3.5209	1.0969	3.8374	3.8233	4.3554	1.7823	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.231	C1	C4	H7	108.984
C1	C4	H8	111.685	C1	C5	H9	111.231
C1	C5	H10	108.984	C1	C5	H11	111.685
Br2	C1	H3	101.553	Br2	C1	C4	108.976
Br2	C1	C5	108.976	H3	C1	C4	111.043
H3	C1	C5	111.043	C4	C1	C5	114.432
H6	C4	H7	108.111	H6	C4	H8	108.547
H7	C4	H8	108.171	H9	C5	H10	108.111
H9	C5	H11	108.547	H10	C5	H11	108.171

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: BLYP/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	-0.264
2	Br	-0.111
3	H	0.163
4	C	-0.246
5	C	-0.246
6	H	0.120
7	H	0.106
8	H	0.126
9	H	0.120
10	H	0.106
11	H	0.126

	x	y	z	Total
	0.482	-2.360	0.000	2.408
CHELPG
AIM
ESP

	x	y	z
x	6.335	-0.413	0.000
y	-0.413	10.435	0.000
z	0.000	0.000	7.499

<r²>	162.730
(<r²>)^1/2	12.757

All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

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

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)