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	hartrees
Energy at 0K	-9491.838405
Energy at 298.15K
HF Energy	-9491.838405
Nuclear repulsion energy	462.002865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3017	0.65
2	A'	1474	1414	0.27
3	A'	1213	1164	64.68
4	A'	649	623	68.20
5	A'	538	516	6.68
6	A'	140	134	0.04
7	A"	3232	3101	1.95
8	A"	1125	1079	0.06
9	A"	778	746	10.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.112	0.000
Br2	1.898	0.727	0.000
I3	-1.244	-0.669	0.000
H4	-0.235	1.674	0.902
H5	-0.235	1.674	-0.902

	C1	Br2	I3	H4	H5
C1		1.9363	2.1729	1.0880	1.0880
Br2	1.9363		3.4383	2.5015	2.5015
I3	2.1729	3.4383		2.7059	2.7059
H4	1.0880	2.5015	2.7059		1.8034
H5	1.0880	2.5015	2.7059	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.466	Br2	C1	H4	108.320
Br2	C1	H5	108.320	I3	C1	H4	107.432
I3	C1	H5	107.432	H4	C1	H5	111.938

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3PW91/3-21G*

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	-0.647
2	Br	-0.014
3	I	0.072
4	H	0.295
5	H	0.295

	x	y	z	Total
	-0.502	1.254	0.000	1.351
CHELPG
AIM
ESP

	x	y	z
x	10.095	1.915	0.000
y	1.915	7.201	0.000
z	0.000	0.000	5.364

<r²>	297.556
(<r²>)^1/2	17.250

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)