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	hartrees
Energy at 0K	-752.028597
Energy at 298.15K
HF Energy	-752.028597
Nuclear repulsion energy	202.465247

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'	3157	3157	0.64	90.19	0.06	0.11
2	A'	1425	1425	0.02	13.04	0.57	0.72
3	A'	1175	1175	78.94	1.88	0.17	0.29
4	A'	648	648	69.11	5.31	0.75	0.86
5	A'	538	538	4.02	20.21	0.10	0.19
6	A'	141	141	0.07	4.78	0.37	0.54
7	A"	3246	3246	3.00	45.02	0.75	0.86
8	A"	1091	1091	0.02	2.01	0.75	0.86
9	A"	765	765	5.83	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.081	0.000
Br2	1.885	0.712	0.000
I3	-1.236	-0.654	0.000
H4	-0.230	1.639	0.895
H5	-0.230	1.639	-0.895

	C1	Br2	I3	H4	H5
C1		1.9208	2.1306	1.0793	1.0793
Br2	1.9208		3.4070	2.4770	2.4770
I3	2.1306	3.4070		2.6590	2.6590
H4	1.0793	2.4770	2.6590		1.7897
H5	1.0793	2.4770	2.6590	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.381	Br2	C1	H4	107.991
Br2	C1	H5	107.991	I3	C1	H4	107.278
I3	C1	H5	107.278	H4	C1	H5	112.010

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B1B95/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	-0.301
2	Br	-0.037
3	I	0.005
4	H	0.167
5	H	0.167

	x	y	z	Total
	-0.595	1.155	0.000	1.299
CHELPG
AIM
ESP

	x	y	z
x	11.665	1.983	0.000
y	1.983	8.556	0.000
z	0.000	0.000	6.693

<r²>	196.241
(<r²>)^1/2	14.009

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B1B95/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)