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	hartrees
Energy at 0K	-752.045842
Energy at 298.15K
HF Energy	-752.045842
Nuclear repulsion energy	199.758408

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'	3135	3135	0.71	88.75	0.06	0.11
2	A'	1424	1424	0.14	14.06	0.55	0.71
3	A'	1175	1175	87.19	1.99	0.20	0.34
4	A'	607	607	79.42	5.46	0.73	0.84
5	A'	514	514	6.47	21.01	0.11	0.20
6	A'	139	139	0.05	5.50	0.37	0.54
7	A"	3222	3222	2.49	44.97	0.75	0.86
8	A"	1083	1083	0.02	1.93	0.75	0.86
9	A"	763	763	5.82	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.089	0.000
Br2	1.912	0.732	0.000
I3	-1.254	-0.668	0.000
H4	-0.231	1.644	0.898
H5	-0.231	1.644	-0.898

	C1	Br2	I3	H4	H5
C1		1.9450	2.1588	1.0804	1.0804
Br2	1.9450		3.4615	2.4964	2.4964
I3	2.1588	3.4615		2.6829	2.6829
H4	1.0804	2.4964	2.6829		1.7952
H5	1.0804	2.4964	2.6829	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.920	Br2	C1	H4	107.757
Br2	C1	H5	107.757	I3	C1	H4	107.079
I3	C1	H5	107.079	H4	C1	H5	112.366

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3LYPultrafine/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	-0.269
2	Br	-0.039
3	I	0.007
4	H	0.151
5	H	0.151

	x	y	z	Total
	-0.614	1.149	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	11.968	2.118	0.000
y	2.118	8.686	0.000
z	0.000	0.000	6.729

<r²>	201.473
(<r²>)^1/2	14.194

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)