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	hartrees
Energy at 0K	-2911.133254
Energy at 298.15K
HF Energy	-2911.133254
Nuclear repulsion energy	255.579198

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'	3064	3064	0.81	97.63	0.06	0.11
2	A'	1381	1381	0.32	16.97	0.55	0.71
3	A'	1133	1133	84.00	1.68	0.23	0.37
4	A'	557	557	91.43	5.04	0.61	0.76
5	A'	481	481	14.84	19.26	0.14	0.24
6	A'	133	133	0.03	6.66	0.38	0.55
7	A"	3153	3153	1.96	47.65	0.75	0.86
8	A"	1045	1045	0.01	1.37	0.75	0.86
9	A"	736	736	5.94	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.095	0.000
Br2	1.935	0.746	0.000
I3	-1.269	-0.679	0.000
H4	-0.234	1.648	0.905
H5	-0.234	1.648	-0.905

	C1	Br2	I3	H4	H5
C1		1.9665	2.1812	1.0864	1.0864
Br2	1.9665		3.5068	2.5175	2.5175
I3	2.1812	3.5068		2.7033	2.7033
H4	1.0864	2.5175	2.7033		1.8107
H5	1.0864	2.5175	2.7033	1.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	115.347	Br2	C1	H4	107.580
Br2	C1	H5	107.580	I3	C1	H4	106.800
I3	C1	H5	106.800	H4	C1	H5	112.892

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: BLYP/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	-0.300
2	Br	-0.072
3	I	-0.012
4	H	0.192
5	H	0.192

	x	y	z	Total
	-0.674	1.114	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	12.833	2.470	0.000
y	2.470	9.250	0.000
z	0.000	0.000	6.999

<r²>	249.023
(<r²>)^1/2	15.780

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)