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	hartrees
Energy at 0K	-751.813344
Energy at 298.15K
HF Energy	-751.813344
Nuclear repulsion energy	201.886578

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'	3147	3147	0.49	89.40	0.06	0.11
2	A'	1421	1421	0.00	13.09	0.56	0.72
3	A'	1176	1176	77.80	1.86	0.17	0.30
4	A'	644	644	70.92	4.93	0.74	0.85
5	A'	536	536	4.69	19.67	0.11	0.19
6	A'	142	142	0.06	4.89	0.37	0.54
7	A"	3235	3235	3.46	44.20	0.75	0.86
8	A"	1090	1090	0.03	1.91	0.75	0.86
9	A"	767	767	6.09	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.000
Br2	1.890	0.719	0.000
I3	-1.239	-0.659	0.000
H4	-0.233	1.641	0.898
H5	-0.233	1.641	-0.898

	C1	Br2	I3	H4	H5
C1		1.9242	2.1370	1.0825	1.0825
Br2	1.9242		3.4186	2.4820	2.4820
I3	2.1370	3.4186		2.6658	2.6658
H4	1.0825	2.4820	2.6658		1.7953
H5	1.0825	2.4820	2.6658	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.555	Br2	C1	H4	107.975
Br2	C1	H5	107.975	I3	C1	H4	107.194
I3	C1	H5	107.194	H4	C1	H5	112.037

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: HSEh1PBE/cc-pVTZ-PP

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	-0.271
2	Br	-0.034
3	I	0.007
4	H	0.149
5	H	0.149

	x	y	z	Total
	-0.583	1.181	0.000	1.317
CHELPG
AIM
ESP

	x	y	z
x	11.756	2.008	0.000
y	2.008	8.620	0.000
z	0.000	0.000	6.754

<r²>	197.441
(<r²>)^1/2	14.051

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: HSEh1PBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)