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	hartrees
Energy at 0K	-131.904503
Energy at 298.15K	-131.914811
HF Energy	-131.904503
Nuclear repulsion energy	108.903546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3048	49.38
2	A'	3141	3019	23.24
3	A'	3125	3004	12.96
4	A'	3040	2922	36.92
5	A'	1527	1468	14.22
6	A'	1510	1452	14.45
7	A'	1447	1391	10.02
8	A'	1263	1214	55.90
9	A'	1193	1146	54.97
10	A'	1068	1026	19.57
11	A'	892	858	11.04
12	A'	506	487	26.02
13	A'	401	385	3.32
14	A'	282	271	5.14
15	A'	246	236	1.28
16	A"	3160	3037	17.38
17	A"	3125	3004	9.57
18	A"	3034	2917	11.87
19	A"	1510	1451	2.64
20	A"	1499	1441	4.68
21	A"	1432	1376	20.18
22	A"	1367	1314	2.20
23	A"	1164	1119	3.17
24	A"	966	929	0.49
25	A"	959	922	3.54
26	A"	274	263	0.37
27	A"	217	208	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	-0.959	0.000
Br2	-0.067	1.043	0.000
H3	1.551	-0.899	0.000
C4	-0.067	-1.600	1.286
C5	-0.067	-1.600	-1.286
H6	-1.162	-1.570	1.322
H7	0.250	-2.653	1.318
H8	0.324	-1.095	2.176
H9	-1.162	-1.570	-1.322
H10	0.250	-2.653	-1.318
H11	0.324	-1.095	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0696	1.0934	1.5303	1.5303	2.1790	2.1568	2.1847	2.1790	2.1568	2.1847
Br2	2.0696		2.5272	2.9387	2.9387	3.1260	3.9367	3.0755	3.1260	3.9367	3.0755
H3	1.0934	2.5272		2.1824	2.1824	3.0913	2.5510	2.5063	3.0913	2.5510	2.5063
C4	1.5303	2.9387	2.1824		2.5727	1.0959	1.1007	1.0947	2.8289	2.8275	3.5207
C5	1.5303	2.9387	2.1824	2.5727		2.8289	2.8275	3.5207	1.0959	1.1007	1.0947
H6	2.1790	3.1260	3.0913	1.0959	2.8289		1.7796	1.7777	2.6439	3.1841	3.8298
H7	2.1568	3.9367	2.5510	1.1007	2.8275	1.7796		1.7799	3.1841	2.6367	3.8267
H8	2.1847	3.0755	2.5063	1.0947	3.5207	1.7777	1.7799		3.8298	3.8267	4.3524
H9	2.1790	3.1260	3.0913	2.8289	1.0959	2.6439	3.1841	3.8298		1.7796	1.7777
H10	2.1568	3.9367	2.5510	2.8275	1.1007	3.1841	2.6367	3.8267	1.7796		1.7799
H11	2.1847	3.0755	2.5063	3.5207	1.0947	3.8298	3.8267	4.3524	1.7777	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.063	C1	C4	H7	109.033
C1	C4	H8	111.588	C1	C5	H9	111.063
C1	C5	H10	109.033	C1	C5	H11	111.588
Br2	C1	H3	101.571	Br2	C1	C4	108.512
Br2	C1	C5	108.512	H3	C1	C4	111.484
H3	C1	C5	111.484	C4	C1	C5	114.406
H6	C4	H7	108.228	H6	C4	H8	108.494
H7	C4	H8	108.338	H9	C5	H10	108.228
H9	C5	H11	108.494	H10	C5	H11	108.338

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

using model chemistry: B3LYP/SDD

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	-0.304
2	Br	-0.095
3	H	0.255
4	C	-0.580
5	C	-0.580
6	H	0.223
7	H	0.199
8	H	0.230
9	H	0.223
10	H	0.199
11	H	0.230

	x	y	z	Total
	0.530	-2.867	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	4.977	-0.777	0.000
y	-0.777	9.857	0.000
z	0.000	0.000	5.762

<r²>	130.768
(<r²>)^1/2	11.435

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

using model chemistry: B3LYP/SDD

States and conformations

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