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	hartrees
Energy at 0K	-2912.997934
Energy at 298.15K
HF Energy	-2912.997934
Nuclear repulsion energy	257.801657

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'	3084	3042	1.28	97.67	0.05	0.10
2	A'	1389	1370	0.29	15.97	0.56	0.72
3	A'	1145	1130	83.27	1.79	0.24	0.38
4	A'	572	564	91.32	4.83	0.64	0.78
5	A'	491	485	15.33	19.32	0.14	0.25
6	A'	137	135	0.03	6.25	0.38	0.55
7	A"	3178	3135	1.48	46.96	0.75	0.86
8	A"	1061	1046	0.01	1.30	0.75	0.86
9	A"	746	736	5.78	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.091	0.000
Br2	1.916	0.740	0.000
I3	-1.256	-0.674	0.000
H4	-0.236	1.643	0.904
H5	-0.236	1.643	-0.904

	C1	Br2	I3	H4	H5
C1		1.9475	2.1664	1.0852	1.0852
Br2	1.9475		3.4733	2.5024	2.5024
I3	2.1664	3.4733		2.6882	2.6882
H4	1.0852	2.5024	2.6882		1.8080
H5	1.0852	2.5024	2.6882	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	115.087	Br2	C1	H4	107.785
Br2	C1	H5	107.785	I3	C1	H4	106.755
I3	C1	H5	106.755	H4	C1	H5	112.818

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B97D3/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	-0.237
2	Br	-0.069
3	I	-0.022
4	H	0.164
5	H	0.164

	x	y	z	Total
	-0.647	1.167	0.000	1.334
CHELPG
AIM
ESP

	x	y	z
x	12.571	2.386	0.000
y	2.386	9.147	0.000
z	0.000	0.000	6.960

<r²>	244.672
(<r²>)^1/2	15.642

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)