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	hartrees
Energy at 0K	-9492.347510
Energy at 298.15K
HF Energy	-9492.347510
Nuclear repulsion energy	463.431550

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'	3162	3003	0.52	82.13	0.08	0.16
2	A'	1484	1409	0.33	19.62	0.70	0.82
3	A'	1223	1161	63.77	2.48	0.25	0.40
4	A'	661	628	64.49	6.27	0.74	0.85
5	A'	546	519	5.78	19.18	0.13	0.24
6	A'	142	135	0.04	5.24	0.43	0.60
7	A"	3250	3086	2.41	54.76	0.75	0.86
8	A"	1134	1076	0.06	8.13	0.75	0.86
9	A"	783	744	10.14	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.111	0.000
Br2	1.892	0.722	0.000
I3	-1.241	-0.665	0.000
H4	-0.234	1.673	0.900
H5	-0.234	1.673	-0.900

	C1	Br2	I3	H4	H5
C1		1.9318	2.1667	1.0866	1.0866
Br2	1.9318		3.4263	2.4969	2.4969
I3	2.1667	3.4263		2.7004	2.7004
H4	1.0866	2.4969	2.7004		1.8000
H5	1.0866	2.4969	2.7004	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.316	Br2	C1	H4	108.357
Br2	C1	H5	108.357	I3	C1	H4	107.513
I3	C1	H5	107.513	H4	C1	H5	111.845

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.657
2	Br	-0.014
3	I	0.074
4	H	0.298
5	H	0.298

	x	y	z	Total
	-0.512	1.255	0.000	1.355
CHELPG
AIM
ESP

	x	y	z
x	10.002	1.871	0.000
y	1.871	7.162	0.000
z	0.000	0.000	5.351

<r²>	295.810
(<r²>)^1/2	17.199

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)