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	hartrees
Energy at 0K	-2689.236948
Energy at 298.15K	-2689.247307
HF Energy	-2689.236948
Nuclear repulsion energy	252.670167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3041	8.65
2	A'	3046	3014	18.35
3	A'	3018	2987	0.62
4	A'	2965	2934	18.28
5	A'	1428	1413	10.01
6	A'	1413	1399	17.43
7	A'	1346	1332	15.19
8	A'	1202	1189	35.56
9	A'	1137	1125	32.94
10	A'	1014	1004	15.84
11	A'	902	892	6.88
12	A'	542	536	15.60
13	A'	395	391	1.77
14	A'	291	288	2.07
15	A'	261	258	0.82
16	A"	3070	3038	5.85
17	A"	3039	3007	0.44
18	A"	2961	2930	6.54
19	A"	1404	1389	0.53
20	A"	1399	1384	2.87
21	A"	1340	1326	31.18
22	A"	1296	1283	0.56
23	A"	1144	1132	0.88
24	A"	916	907	0.06
25	A"	899	890	2.93
26	A"	278	276	0.65
27	A"	240	237	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-0.899	0.000
Br2	-0.065	1.000	0.000
H3	1.549	-0.856	0.000
C4	-0.065	-1.539	1.253
C5	-0.065	-1.539	-1.253
H6	-1.166	-1.512	1.277
H7	0.253	-2.596	1.281
H8	0.314	-1.039	2.155
H9	-1.166	-1.512	-1.277
H10	0.253	-2.596	-1.281
H11	0.314	-1.039	-2.155

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9673	1.1005	1.4980	1.4980	2.1484	2.1356	2.1641	2.1484	2.1356	2.1641
Br2	1.9673		2.4602	2.8316	2.8316	3.0255	3.8309	2.9914	3.0255	3.8309	2.9914
H3	1.1005	2.4602		2.1541	2.1541	3.0710	2.5195	2.4910	3.0710	2.5195	2.4910
C4	1.4980	2.8316	2.1541		2.5051	1.1016	1.1039	1.0990	2.7586	2.7632	3.4650
C5	1.4980	2.8316	2.1541	2.5051		2.7586	2.7632	3.4650	1.1016	1.1039	1.0990
H6	2.1484	3.0255	3.0710	1.1016	2.7586		1.7853	1.7844	2.5533	3.1189	3.7670
H7	2.1356	3.8309	2.5195	1.1039	2.7632	1.7853		1.7866	3.1189	2.5615	3.7727
H8	2.1641	2.9914	2.4910	1.0990	3.4650	1.7844	1.7866		3.7670	3.7727	4.3104
H9	2.1484	3.0255	3.0710	2.7586	1.1016	2.5533	3.1189	3.7670		1.7853	1.7844
H10	2.1356	3.8309	2.5195	2.7632	1.1039	3.1189	2.5615	3.7727	1.7853		1.7866
H11	2.1641	2.9914	2.4910	3.4650	1.0990	3.7670	3.7727	4.3104	1.7844	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.543	C1	C4	H7	109.395
C1	C4	H8	111.963	C1	C5	H9	110.543
C1	C5	H10	109.395	C1	C5	H11	111.963
Br2	C1	H3	102.961	Br2	C1	C4	108.847
Br2	C1	C5	108.847	H3	C1	C4	111.069
H3	C1	C5	111.069	C4	C1	C5	113.476
H6	C4	H7	108.090	H6	C4	H8	108.360
H7	C4	H8	108.386	H9	C5	H10	108.090
H9	C5	H11	108.360	H10	C5	H11	108.386

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

using model chemistry: SVWN/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	-0.391
2	Br	-0.054
3	H	0.218
4	C	-0.383
5	C	-0.383
6	H	0.167
7	H	0.155
8	H	0.175
9	H	0.167
10	H	0.155
11	H	0.175

	x	y	z	Total
	0.465	-2.193	0.000	2.242
CHELPG
AIM
ESP

	x	y	z
x	6.364	-0.358	0.000
y	-0.358	10.005	0.000
z	0.000	0.000	7.463

<r²>	154.704
(<r²>)^1/2	12.438

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

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

States and conformations

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