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	hartrees
Energy at 0K	-33.626599
Energy at 298.15K	-33.637184
HF Energy	-33.626599
Nuclear repulsion energy	69.885207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3018	86.85
2	A'	3321	2993	30.10
3	A'	3297	2972	53.82
4	A'	3215	2898	76.54
5	A'	1641	1479	10.73
6	A'	1628	1467	9.69
7	A'	1571	1416	4.77
8	A'	1373	1237	93.71
9	A'	1297	1169	50.89
10	A'	1165	1050	14.07
11	A'	951	857	13.50
12	A'	541	488	53.15
13	A'	425	383	5.42
14	A'	304	274	5.90
15	A'	267	240	1.19
16	A"	3324	2997	30.00
17	A"	3293	2968	13.34
18	A"	3209	2893	28.40
19	A"	1625	1465	1.49
20	A"	1616	1457	3.41
21	A"	1558	1404	7.77
22	A"	1483	1337	1.69
23	A"	1244	1121	0.59
24	A"	1047	944	0.00
25	A"	1038	936	2.08
26	A"	295	266	0.72
27	A"	246	222	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	-0.939	0.000
Br2	-0.067	1.035	0.000
H3	1.540	-0.885	0.000
C4	-0.067	-1.592	1.287
C5	-0.067	-1.592	-1.287
H6	-1.154	-1.569	1.320
H7	0.258	-2.634	1.309
H8	0.317	-1.092	2.173
H9	-1.154	-1.569	-1.320
H10	0.258	-2.634	-1.309
H11	0.317	-1.092	-2.173

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0423	1.0826	1.5359	1.5359	2.1779	2.1515	2.1826	2.1779	2.1515	2.1826
Br2	2.0423		2.5037	2.9246	2.9246	3.1154	3.9089	3.0643	3.1154	3.9089	3.0643
H3	1.0826	2.5037		2.1767	2.1767	3.0776	2.5332	2.5019	3.0776	2.5332	2.5019
C4	1.5359	2.9246	2.1767		2.5741	1.0882	1.0922	1.0866	2.8253	2.8166	3.5165
C5	1.5359	2.9246	2.1767	2.5741		2.8253	2.8166	3.5165	1.0882	1.0922	1.0866
H6	2.1779	3.1154	3.0776	1.0882	2.8253		1.7689	1.7657	2.6409	3.1693	3.8200
H7	2.1515	3.9089	2.5332	1.0922	2.8166	1.7689		1.7682	3.1693	2.6186	3.8085
H8	2.1826	3.0643	2.5019	1.0866	3.5165	1.7657	1.7682		3.8200	3.8085	4.3451
H9	2.1779	3.1154	3.0776	2.8253	1.0882	2.6409	3.1693	3.8200		1.7689	1.7657
H10	2.1515	3.9089	2.5332	2.8166	1.0922	3.1693	2.6186	3.8085	1.7689		1.7682
H11	2.1826	3.0643	2.5019	3.5165	1.0866	3.8200	3.8085	4.3451	1.7657	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.042	C1	C4	H7	108.719
C1	C4	H8	111.510	C1	C5	H9	111.042
C1	C5	H10	108.719	C1	C5	H11	111.510
Br2	C1	H3	102.083	Br2	C1	C4	108.817
Br2	C1	C5	108.817	H3	C1	C4	111.280
H3	C1	C5	111.280	C4	C1	C5	113.852
H6	C4	H7	108.437	H6	C4	H8	108.560
H7	C4	H8	108.492	H9	C5	H10	108.437
H9	C5	H11	108.560	H10	C5	H11	108.492

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

using model chemistry: HF/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	-0.290
2	Br	-0.103
3	H	0.164
4	C	-0.267
5	C	-0.267
6	H	0.124
7	H	0.106
8	H	0.151
9	H	0.124
10	H	0.106
11	H	0.151

	x	y	z	Total
	0.596	-3.169	0.000	3.225
CHELPG
AIM
ESP

	x	y	z
x	4.764	-0.811	0.000
y	-0.811	9.401	0.000
z	0.000	0.000	5.467

<r²>	111.096
(<r²>)^1/2	10.540

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

using model chemistry: HF/CEP-31G

States and conformations

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