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	hartrees
Energy at 0K	-2689.512746
Energy at 298.15K	-2689.523117
HF Energy	-2689.512746
Nuclear repulsion energy	247.102283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3060	28.74
2	A'	3073	3031	24.97
3	A'	3056	3013	2.96
4	A'	2982	2941	29.48
5	A'	1502	1481	10.98
6	A'	1491	1471	11.80
7	A'	1423	1403	7.42
8	A'	1237	1220	35.26
9	A'	1174	1158	50.92
10	A'	1042	1028	8.21
11	A'	891	878	9.18
12	A'	519	512	19.27
13	A'	399	393	2.22
14	A'	285	281	3.95
15	A'	261	258	1.01
16	A"	3096	3053	11.52
17	A"	3063	3021	4.13
18	A"	2978	2937	11.52
19	A"	1483	1462	0.94
20	A"	1477	1457	3.85
21	A"	1407	1388	18.65
22	A"	1347	1329	3.99
23	A"	1150	1134	4.23
24	A"	956	943	1.45
25	A"	950	936	1.53
26	A"	281	277	1.04
27	A"	239	235	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.472	-0.953	0.000
Br2	-0.068	1.024	0.000
H3	1.571	-0.898	0.000
C4	-0.068	-1.569	1.283
C5	-0.068	-1.569	-1.283
H6	-1.170	-1.534	1.301
H7	0.247	-2.628	1.346
H8	0.310	-1.042	2.173
H9	-1.170	-1.534	-1.301
H10	0.247	-2.628	-1.346
H11	0.310	-1.042	-2.173

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0491	1.1010	1.5220	1.5220	2.1732	2.1614	2.1808	2.1732	2.1614	2.1808
Br2	2.0491		2.5258	2.8933	2.8933	3.0740	3.9055	3.0225	3.0740	3.9055	3.0225
H3	1.1010	2.5258		2.1868	2.1868	3.0997	2.5617	2.5164	3.0997	2.5617	2.5164
C4	1.5220	2.8933	2.1868		2.5656	1.1027	1.1067	1.1012	2.8088	2.8519	3.5161
C5	1.5220	2.8933	2.1868	2.5656		2.8088	2.8519	3.5161	1.1027	1.1067	1.1012
H6	2.1732	3.0740	3.0997	1.1027	2.8088		1.7904	1.7868	2.6011	3.1953	3.8075
H7	2.1614	3.9055	2.5617	1.1067	2.8519	1.7904		1.7895	3.1953	2.6929	3.8608
H8	2.1808	3.0225	2.5164	1.1012	3.5161	1.7868	1.7895		3.8075	3.8608	4.3459
H9	2.1732	3.0740	3.0997	2.8088	1.1027	2.6011	3.1953	3.8075		1.7904	1.7868
H10	2.1614	3.9055	2.5617	2.8519	1.1067	3.1953	2.6929	3.8608	1.7904		1.7895
H11	2.1808	3.0225	2.5164	3.5161	1.1012	3.8075	3.8608	4.3459	1.7868	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.771	C1	C4	H7	109.608
C1	C4	H8	111.469	C1	C5	H9	110.771
C1	C5	H10	109.608	C1	C5	H11	111.469
Br2	C1	H3	102.399	Br2	C1	C4	107.311
Br2	C1	C5	107.311	H3	C1	C4	111.965
H3	C1	C5	111.965	C4	C1	C5	114.887
H6	C4	H7	108.266	H6	C4	H8	108.342
H7	C4	H8	108.294	H9	C5	H10	108.266
H9	C5	H11	108.342	H10	C5	H11	108.294

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

using model chemistry: PBEPBE/6-31G

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	-0.368
2	Br	-0.035
3	H	0.212
4	C	-0.418
5	C	-0.418
6	H	0.175
7	H	0.161
8	H	0.177
9	H	0.175
10	H	0.161
11	H	0.177

	x	y	z	Total
	0.494	-2.459	0.000	2.509
CHELPG
AIM
ESP

	x	y	z
x	5.201	-0.574	0.000
y	-0.574	9.154	0.000
z	0.000	0.000	5.959

<r²>	160.102
(<r²>)^1/2	12.653

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

using model chemistry: PBEPBE/6-31G

States and conformations

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