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	hartrees
Energy at 0K	-2908.247061
Energy at 298.15K
HF Energy	-2908.247061
Nuclear repulsion energy	263.720126

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'	3059	3059	0.34	102.99	0.05	0.10
2	A'	1350	1350	0.37	15.13	0.60	0.75
3	A'	1117	1117	55.79	1.38	0.17	0.29
4	A'	641	641	75.55	3.61	0.73	0.84
5	A'	536	536	6.59	15.93	0.12	0.21
6	A'	141	141	0.05	5.08	0.40	0.57
7	A"	3146	3146	7.09	47.67	0.75	0.86
8	A"	1043	1043	0.02	1.63	0.75	0.86
9	A"	738	738	6.65	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.072	0.000
Br2	1.872	0.707	0.000
I3	-1.227	-0.650	0.000
H4	-0.237	1.637	0.904
H5	-0.237	1.637	-0.904

	C1	Br2	I3	H4	H5
C1		1.9070	2.1150	1.0918	1.0918
Br2	1.9070		3.3831	2.4755	2.4755
I3	2.1150	3.3831		2.6510	2.6510
H4	1.0918	2.4755	2.6510		1.8083
H5	1.0918	2.4755	2.6510	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.425	Br2	C1	H4	108.179
Br2	C1	H5	108.179	I3	C1	H4	107.155
I3	C1	H5	107.155	H4	C1	H5	111.819

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: LSDA/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	-0.417
2	Br	-0.048
3	I	-0.003
4	H	0.234
5	H	0.234

	x	y	z	Total
	-0.625	1.143	0.000	1.303
CHELPG
AIM
ESP

	x	y	z
x	12.123	2.158	0.000
y	2.158	8.935	0.000
z	0.000	0.000	6.917

<r²>	234.342
(<r²>)^1/2	15.308

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: LSDA/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)