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	hartrees
Energy at 0K	-9490.969455
Energy at 298.15K
HF Energy	-9490.969455
Nuclear repulsion energy	463.887190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3155	3028	0.46	82.11	0.08	0.16
2	A'	1479	1419	0.37	19.48	0.70	0.82
3	A'	1219	1170	61.83	2.54	0.26	0.42
4	A'	665	639	63.01	6.18	0.74	0.85
5	A'	548	526	5.58	18.91	0.13	0.24
6	A'	142	136	0.04	5.17	0.43	0.60
7	A"	3242	3112	2.56	54.52	0.75	0.86
8	A"	1131	1085	0.06	8.22	0.75	0.86
9	A"	782	750	10.12	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.111	0.000
Br2	1.890	0.720	0.000
I3	-1.239	-0.664	0.000
H4	-0.234	1.674	0.901
H5	-0.234	1.674	-0.901

	C1	Br2	I3	H4	H5
C1		1.9301	2.1650	1.0881	1.0881
Br2	1.9301		3.4221	2.4972	2.4972
I3	2.1650	3.4221		2.6999	2.6999
H4	1.0881	2.4972	2.6999		1.8020
H5	1.0881	2.4972	2.6999	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.246	Br2	C1	H4	108.407
Br2	C1	H5	108.407	I3	C1	H4	107.522
I3	C1	H5	107.522	H4	C1	H5	111.793

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: PBE1PBE/3-21G*

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	-0.661
2	Br	-0.012
3	I	0.075
4	H	0.299
5	H	0.299

	x	y	z	Total
	-0.500	1.256	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	9.984	1.857	0.000
y	1.857	7.164	0.000
z	0.000	0.000	5.361

<r²>	295.255
(<r²>)^1/2	17.183

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)