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	hartrees
Energy at 0K	-34.517958
Energy at 298.15K	-34.528232
HF Energy	-34.517958
Nuclear repulsion energy	69.163973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3060	77.43
2	A'	3130	3031	40.96
3	A'	3114	3015	14.74
4	A'	3034	2938	58.03
5	A'	1516	1468	11.48
6	A'	1499	1452	13.09
7	A'	1435	1389	7.80
8	A'	1247	1207	59.43
9	A'	1183	1146	54.10
10	A'	1058	1025	16.76
11	A'	885	857	11.11
12	A'	502	487	29.43
13	A'	394	381	3.28
14	A'	278	269	4.66
15	A'	242	234	1.08
16	A"	3149	3049	22.93
17	A"	3115	3017	11.48
18	A"	3029	2934	18.96
19	A"	1498	1451	1.80
20	A"	1487	1440	3.65
21	A"	1421	1376	14.26
22	A"	1355	1312	3.23
23	A"	1153	1116	2.18
24	A"	958	928	0.77
25	A"	948	918	3.24
26	A"	268	260	0.48
27	A"	219	212	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.466	-0.958	0.000
Br2	-0.067	1.047	0.000
H3	1.563	-0.895	0.000
C4	-0.067	-1.608	1.296
C5	-0.067	-1.608	-1.296
H6	-1.169	-1.582	1.325
H7	0.257	-2.666	1.326
H8	0.320	-1.099	2.192
H9	-1.169	-1.582	-1.325
H10	0.257	-2.666	-1.326
H11	0.320	-1.099	-2.192

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0748	1.0996	1.5442	1.5442	2.1949	2.1719	2.2014	2.1949	2.1719	2.2014
Br2	2.0748		2.5359	2.9537	2.9537	3.1432	3.9557	3.0916	3.1432	3.9557	3.0916
H3	1.0996	2.5359		2.2015	2.2015	3.1138	2.5691	2.5285	3.1138	2.5691	2.5285
C4	1.5442	2.9537	2.2015		2.5915	1.1026	1.1076	1.1011	2.8430	2.8456	3.5460
C5	1.5442	2.9537	2.2015	2.5915		2.8430	2.8456	3.5460	1.1026	1.1076	1.1011
H6	2.1949	3.1432	3.1138	1.1026	2.8430		1.7916	1.7898	2.6498	3.1992	3.8497
H7	2.1719	3.9557	2.5691	1.1076	2.8456	1.7916		1.7921	3.1992	2.6512	3.8516
H8	2.2014	3.0916	2.5285	1.1011	3.5460	1.7898	1.7921		3.8497	3.8516	4.3842
H9	2.1949	3.1432	3.1138	2.8430	1.1026	2.6498	3.1992	3.8497		1.7916	1.7898
H10	2.1719	3.9557	2.5691	2.8456	1.1076	3.1992	2.6512	3.8516	1.7916		1.7921
H11	2.2014	3.0916	2.5285	3.5460	1.1011	3.8497	3.8516	4.3842	1.7898	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.946	C1	C4	H7	108.858
C1	C4	H8	111.554	C1	C5	H9	110.946
C1	C5	H10	108.858	C1	C5	H11	111.554
Br2	C1	H3	101.594	Br2	C1	C4	108.515
Br2	C1	C5	108.515	H3	C1	C4	111.644
H3	C1	C5	111.644	C4	C1	C5	114.091
H6	C4	H7	108.313	H6	C4	H8	108.621
H7	C4	H8	108.464	H9	C5	H10	108.313
H9	C5	H11	108.621	H10	C5	H11	108.464

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

using model chemistry: B3LYP/CEP-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	-0.343
2	Br	-0.086
3	H	0.201
4	C	-0.374
5	C	-0.374
6	H	0.161
7	H	0.141
8	H	0.186
9	H	0.161
10	H	0.141
11	H	0.186

	x	y	z	Total
	0.533	-2.904	0.000	2.952
CHELPG
AIM
ESP

	x	y	z
x	4.973	-0.722	0.000
y	-0.722	9.693	0.000
z	0.000	0.000	5.941

<r²>	112.533
(<r²>)^1/2	10.608

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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