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	hartrees
Energy at 0K	-9437.950329
Energy at 298.15K
HF Energy	-9437.950329
Nuclear repulsion energy	463.044501

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'	3404	3404	0.35	40.27	0.12	0.22
2	A'	1646	1646	0.20	17.68	0.71	0.83
3	A'	1349	1349	72.11	2.05	0.65	0.79
4	A'	779	779	54.87	8.83	0.75	0.86
5	A'	611	611	10.22	15.51	0.19	0.32
6	A'	158	158	0.55	4.61	0.53	0.70
7	A"	3523	3523	0.09	32.20	0.75	0.86
8	A"	1262	1262	0.00	14.35	0.75	0.86
9	A"	851	851	0.19	2.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.053	0.000
Br2	1.895	0.760	0.000
I3	-1.241	-0.683	0.000
H4	-0.257	1.645	0.889
H5	-0.257	1.645	-0.889

	C1	Br2	I3	H4	H5
C1		1.9172	2.1345	1.0983	1.0983
Br2	1.9172		3.4521	2.4907	2.4907
I3	2.1345	3.4521		2.6796	2.6796
H4	1.0983	2.4907	2.6796		1.7771
H5	1.0983	2.4907	2.6796	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	116.762	Br2	C1	H4	108.292
Br2	C1	H5	108.292	I3	C1	H4	107.604
I3	C1	H5	107.604	H4	C1	H5	107.999

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: M06-2X/STO-3G

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	-0.275
2	Br	0.013
3	I	0.044
4	H	0.109
5	H	0.109

	x	y	z	Total
	-0.414	1.395	0.000	1.455
CHELPG
AIM
ESP

	x	y	z
x	4.797	1.622	0.000
y	1.622	2.953	0.000
z	0.000	0.000	1.037

<r²>	296.902
(<r²>)^1/2	17.231

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)