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	hartrees
Energy at 0K	-9437.390648
Energy at 298.15K
HF Energy	-9437.390648
Nuclear repulsion energy	452.021213

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'	3224	2983	1.36	46.28	0.13	0.23
2	A'	1573	1455	0.32	17.78	0.71	0.83
3	A'	1278	1182	70.61	2.91	0.74	0.85
4	A'	699	647	75.65	6.07	0.75	0.86
5	A'	547	507	11.06	14.92	0.18	0.31
6	A'	153	142	0.43	6.06	0.51	0.67
7	A"	3344	3094	1.50	35.28	0.75	0.86
8	A"	1194	1105	0.00	12.72	0.75	0.86
9	A"	808	748	0.58	2.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.070	0.000
Br2	1.936	0.800	0.000
I3	-1.268	-0.712	0.000
H4	-0.268	1.661	0.902
H5	-0.268	1.661	-0.902

	C1	Br2	I3	H4	H5
C1		1.9549	2.1872	1.1113	1.1113
Br2	1.9549		3.5431	2.5329	2.5329
I3	2.1872	3.5431		2.7286	2.7286
H4	1.1113	2.5329	2.7286		1.8038
H5	1.1113	2.5329	2.7286	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	117.495	Br2	C1	H4	108.223
Br2	C1	H5	108.223	I3	C1	H4	107.062
I3	C1	H5	107.062	H4	C1	H5	108.500

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: BLYP/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	-0.265
2	Br	0.024
3	I	0.029
4	H	0.106
5	H	0.106

	x	y	z	Total
	-0.236	1.334	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	5.403	1.899	0.000
y	1.899	3.154	0.000
z	0.000	0.000	1.056

<r²>	310.563
(<r²>)^1/2	17.623

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)