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	hartrees
Energy at 0K	-9442.861396
Energy at 298.15K
HF Energy	-9442.861396
Nuclear repulsion energy	453.483489

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'	3255	3255	1.10	45.96	0.13	0.22
2	A'	1580	1580	0.42	17.05	0.71	0.83
3	A'	1289	1289	75.71	2.95	0.73	0.85
4	A'	719	719	72.93	6.10	0.75	0.86
5	A'	551	551	13.18	14.94	0.19	0.31
6	A'	157	157	0.51	5.96	0.51	0.68
7	A"	3382	3382	1.31	34.89	0.75	0.86
8	A"	1207	1207	0.01	12.62	0.75	0.86
9	A"	816	816	0.37	2.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.070	0.000
Br2	1.928	0.800	0.000
I3	-1.263	-0.712	0.000
H4	-0.270	1.658	0.901
H5	-0.270	1.658	-0.901

	C1	Br2	I3	H4	H5
C1		1.9464	2.1839	1.1095	1.1095
Br2	1.9464		3.5304	2.5252	2.5252
I3	2.1839	3.5304		2.7231	2.7231
H4	1.1095	2.5252	2.7231		1.8027
H5	1.1095	2.5252	2.7231	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	117.347	Br2	C1	H4	108.316
Br2	C1	H5	108.316	I3	C1	H4	106.974
I3	C1	H5	106.974	H4	C1	H5	108.660

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B97D3/STO-3G

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	-0.252
2	Br	0.015
3	I	0.021
4	H	0.108
5	H	0.108

	x	y	z	Total
	-0.276	1.412	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	5.352	1.908	0.000
y	1.908	3.168	0.000
z	0.000	0.000	1.049

<r²>	308.690
(<r²>)^1/2	17.570

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)