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	hartrees
Energy at 0K	-2908.113547
Energy at 298.15K
HF Energy	-2908.113547
Nuclear repulsion energy	261.964386

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'	3292	2984	2.02	90.62	0.07	0.14
2	A'	1558	1412	0.27	17.22	0.50	0.67
3	A'	1302	1180	114.05	6.83	0.44	0.61
4	A'	694	629	68.51	13.78	0.75	0.85
5	A'	564	512	3.89	32.22	0.15	0.26
6	A'	155	141	0.15	4.47	0.38	0.55
7	A"	3379	3063	2.28	48.07	0.75	0.86
8	A"	1201	1088	0.00	1.45	0.75	0.86
9	A"	834	756	5.46	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.000
Br2	1.889	0.707	0.000
I3	-1.239	-0.651	0.000
H4	-0.225	1.638	0.886
H5	-0.225	1.638	-0.886

	C1	Br2	I3	H4	H5
C1		1.9253	2.1274	1.0715	1.0715
Br2	1.9253		3.4103	2.4740	2.4740
I3	2.1274	3.4103		2.6552	2.6552
H4	1.0715	2.4740	2.6552		1.7719
H5	1.0715	2.4740	2.6552	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.503	Br2	C1	H4	107.862
Br2	C1	H5	107.862	I3	C1	H4	107.567
I3	C1	H5	107.567	H4	C1	H5	111.545

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: HF/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	-0.184
2	Br	-0.093
3	I	-0.022
4	H	0.150
5	H	0.150

	x	y	z	Total
	-0.798	1.326	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	11.490	2.002	0.000
y	2.002	8.572	0.000
z	0.000	0.000	6.610

<r²>	237.813
(<r²>)^1/2	15.421

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)