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	hartrees
Energy at 0K	-2690.077635
Energy at 298.15K	-2690.088337
HF Energy	-2690.077635
Nuclear repulsion energy	250.675637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	2983	48.27
2	A'	3271	2958	19.16
3	A'	3248	2937	33.55
4	A'	3186	2881	52.99
5	A'	1640	1483	6.80
6	A'	1627	1472	7.32
7	A'	1561	1412	3.44
8	A'	1383	1251	74.92
9	A'	1288	1165	30.79
10	A'	1160	1049	10.82
11	A'	945	855	11.52
12	A'	575	520	36.83
13	A'	433	392	2.78
14	A'	322	291	3.20
15	A'	284	257	0.95
16	A"	3275	2962	21.94
17	A"	3244	2934	7.28
18	A"	3178	2874	15.74
19	A"	1619	1465	0.57
20	A"	1616	1461	2.54
21	A"	1550	1402	6.09
22	A"	1483	1341	0.51
23	A"	1229	1111	0.48
24	A"	1034	935	0.00
25	A"	1023	925	1.18
26	A"	308	278	0.57
27	A"	265	240	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.908	-0.439	0.000
Br2	-0.674	0.758	0.000
H3	1.737	0.251	0.000
C4	0.908	-1.271	1.270
C5	0.908	-1.271	-1.270
H6	0.043	-1.921	1.312
H7	1.801	-1.890	1.290
H8	0.910	-0.646	2.154
H9	0.043	-1.921	-1.312
H10	1.801	-1.890	-1.290
H11	0.910	-0.646	-2.154

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9840	1.0785	1.5182	1.5182	2.1605	2.1373	2.1639	2.1605	2.1373	2.1639
Br2	1.9840		2.4634	2.8692	2.8692	3.0686	3.8476	3.0200	3.0686	3.8476	3.0200
H3	1.0785	2.4634		2.1485	2.1485	3.0513	2.5011	2.4756	3.0513	2.5011	2.4756
C4	1.5182	2.8692	2.1485		2.5406	1.0833	1.0869	1.0819	2.8004	2.7817	3.4806
C5	1.5182	2.8692	2.1485	2.5406		2.8004	2.7817	3.4806	1.0833	1.0869	1.0819
H6	2.1605	3.0686	3.0513	1.0833	2.8004		1.7582	1.7563	2.6250	3.1409	3.7937
H7	2.1373	3.8476	2.5011	1.0869	2.7817	1.7582		1.7570	3.1409	2.5807	3.7689
H8	2.1639	3.0200	2.4756	1.0819	3.4806	1.7563	1.7570		3.7937	3.7689	4.3078
H9	2.1605	3.0686	3.0513	2.8004	1.0833	2.6250	3.1409	3.7937		1.7582	1.7563
H10	2.1373	3.8476	2.5011	2.7817	1.0869	3.1409	2.5807	3.7689	1.7582		1.7570
H11	2.1639	3.0200	2.4756	3.4806	1.0819	3.7937	3.7689	4.3078	1.7563	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.193	C1	C4	H7	109.135
C1	C4	H8	111.554	C1	C5	H9	111.193
C1	C5	H10	109.135	C1	C5	H11	111.554
Br2	C1	H3	103.084	Br2	C1	C4	109.304
Br2	C1	C5	109.304	H3	C1	C4	110.517
H3	C1	C5	110.517	C4	C1	C5	113.585
H6	C4	H7	108.218	H6	C4	H8	108.419
H7	C4	H8	108.219	H9	C5	H10	108.218
H9	C5	H11	108.419	H10	C5	H11	108.219

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

using model chemistry: HF/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	-0.300
2	Br	-0.130
3	H	0.255
4	C	-0.589
5	C	-0.589
6	H	0.227
7	H	0.214
8	H	0.236
9	H	0.227
10	H	0.214
11	H	0.236

	x	y	z	Total
	2.021	-1.688	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	7.591	-1.836	0.000
y	-1.836	7.537	0.000
z	0.000	0.000	6.536

<r²>	157.531
(<r²>)^1/2	12.551

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

using model chemistry: HF/6-311G*

States and conformations

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