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	hartrees
Energy at 0K	-2911.120880
Energy at 298.15K
HF Energy	-2911.120880
Nuclear repulsion energy	262.163980

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'	3164	3164	0.25	98.35	0.05	0.10
2	A'	1440	1440	0.12	13.77	0.56	0.72
3	A'	1193	1193	85.20	2.72	0.29	0.45
4	A'	663	663	62.94	7.95	0.75	0.86
5	A'	549	549	3.34	22.53	0.13	0.23
6	A'	147	147	0.08	4.47	0.39	0.56
7	A"	3250	3250	4.61	46.21	0.75	0.86
8	A"	1112	1112	0.00	1.76	0.75	0.86
9	A"	777	777	5.97	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.081	0.000
Br2	1.887	0.702	0.000
I3	-1.238	-0.648	0.000
H4	-0.228	1.642	0.895
H5	-0.228	1.642	-0.895

	C1	Br2	I3	H4	H5
C1		1.9249	2.1258	1.0807	1.0807
Br2	1.9249		3.4036	2.4821	2.4821
I3	2.1258	3.4036		2.6572	2.6572
H4	1.0807	2.4821	2.6572		1.7901
H5	1.0807	2.4821	2.6572	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.241	Br2	C1	H4	108.028
Br2	C1	H5	108.028	I3	C1	H4	107.393
I3	C1	H5	107.393	H4	C1	H5	111.834

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: M06-2X/Def2TZVPP

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	-0.309
2	Br	-0.084
3	I	-0.043
4	H	0.218
5	H	0.218

	x	y	z	Total
	-0.724	1.162	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	11.774	2.066	0.000
y	2.066	8.749	0.000
z	0.000	0.000	6.748

<r²>	236.828
(<r²>)^1/2	15.389

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)