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	hartrees
Energy at 0K	-9491.764136
Energy at 298.15K
HF Energy	-9491.764136
Nuclear repulsion energy	458.635564

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'	3145	3025	1.08	82.69	0.09	0.16
2	A'	1480	1424	0.13	20.65	0.70	0.82
3	A'	1209	1163	74.65	2.35	0.25	0.40
4	A'	628	604	71.99	6.27	0.75	0.86
5	A'	523	503	8.10	20.65	0.14	0.25
6	A'	138	133	0.03	5.82	0.43	0.60
7	A"	3230	3108	1.13	55.00	0.75	0.86
8	A"	1117	1075	0.04	8.17	0.75	0.86
9	A"	774	744	9.18	2.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.118	0.000
Br2	1.911	0.738	0.000
I3	-1.253	-0.677	0.000
H4	-0.235	1.677	0.901
H5	-0.235	1.677	-0.901

	C1	Br2	I3	H4	H5
C1		1.9487	2.1892	1.0862	1.0862
Br2	1.9487		3.4661	2.5104	2.5104
I3	2.1892	3.4661		2.7183	2.7183
H4	1.0862	2.5104	2.7183		1.8020
H5	1.0862	2.5104	2.7183	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.660	Br2	C1	H4	108.245
Br2	C1	H5	108.245	I3	C1	H4	107.335
I3	C1	H5	107.335	H4	C1	H5	112.099

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3LYP/3-21G*

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	-0.586
2	Br	-0.020
3	I	0.063
4	H	0.271
5	H	0.271

	x	y	z	Total
	-0.489	1.234	0.000	1.327
CHELPG
AIM
ESP

	x	y	z
x	10.211	1.993	0.000
y	1.993	7.249	0.000
z	0.000	0.000	5.347

<r²>	301.786
(<r²>)^1/2	17.372

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)