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	hartrees
Energy at 0K	-9492.141911
Energy at 298.15K
HF Energy	-9492.141911
Nuclear repulsion energy	463.936503

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'	3171	3004	0.16	83.96	0.08	0.14
2	A'	1491	1413	0.26	18.97	0.69	0.82
3	A'	1231	1166	70.21	2.59	0.21	0.34
4	A'	664	629	57.69	9.40	0.72	0.84
5	A'	553	524	4.08	22.31	0.13	0.24
6	A'	145	138	0.04	5.00	0.44	0.61
7	A"	3253	3081	3.63	54.12	0.75	0.86
8	A"	1139	1079	0.01	8.72	0.75	0.86
9	A"	790	748	9.28	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.114	0.000
Br2	1.894	0.706	0.000
I3	-1.242	-0.656	0.000
H4	-0.229	1.678	0.899
H5	-0.229	1.678	-0.899

	C1	Br2	I3	H4	H5
C1		1.9379	2.1625	1.0858	1.0858
Br2	1.9379		3.4198	2.5026	2.5026
I3	2.1625	3.4198		2.6987	2.6987
H4	1.0858	2.5026	2.6987		1.7980
H5	1.0858	2.5026	2.6987	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	112.912	Br2	C1	H4	108.405
Br2	C1	H5	108.405	I3	C1	H4	107.694
I3	C1	H5	107.694	H4	C1	H5	111.784

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: M06-2X/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	-0.615
2	Br	-0.015
3	I	0.063
4	H	0.283
5	H	0.283

	x	y	z	Total
	-0.491	1.260	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	9.953	1.840	0.000
y	1.840	7.143	0.000
z	0.000	0.000	5.311

<r²>	295.203
(<r²>)^1/2	17.181

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)