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	hartrees
Energy at 0K	-2910.594728
Energy at 298.15K
HF Energy	-2910.293347
Nuclear repulsion energy	260.786383

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'	3154	3154	0.77	94.59	0.06	0.11
2	A'	1439	1439	0.13	15.18	0.56	0.72
3	A'	1189	1189	83.40	2.18	0.28	0.43
4	A'	636	636	67.97	6.69	0.73	0.85
5	A'	530	530	4.57	19.02	0.13	0.22
6	A'	143	143	0.07	4.69	0.39	0.56
7	A"	3243	3243	2.80	46.21	0.75	0.86
8	A"	1101	1101	0.00	1.56	0.75	0.86
9	A"	773	773	5.84	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.083	0.000
Br2	1.897	0.712	0.000
I3	-1.244	-0.655	0.000
H4	-0.229	1.642	0.896
H5	-0.229	1.642	-0.896

	C1	Br2	I3	H4	H5
C1		1.9332	2.1374	1.0798	1.0798
Br2	1.9332		3.4255	2.4872	2.4872
I3	2.1374	3.4255		2.6656	2.6656
H4	1.0798	2.4872	2.6656		1.7912
H5	1.0798	2.4872	2.6656	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.511	Br2	C1	H4	107.894
Br2	C1	H5	107.894	I3	C1	H4	107.280
I3	C1	H5	107.280	H4	C1	H5	112.076

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B2PLYP/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	-0.290
2	Br	-0.068
3	I	-0.004
4	H	0.181
5	H	0.181

	x	y	z	Total
	-0.699	1.150	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	11.844	2.089	-0.001
y	2.089	8.755	0.000
z	-0.001	0.000	6.747

<r²>	239.462
(<r²>)^1/2	15.475

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)