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	hartrees
Energy at 0K	-31.651095
Energy at 298.15K
HF Energy	-31.651095
Nuclear repulsion energy	31.308736

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'	3103	3024	8.58	112.23	0.07	0.13
2	A'	1422	1386	0.29	28.48	0.54	0.70
3	A'	1210	1179	103.39	2.32	0.43	0.60
4	A'	577	562	121.44	12.08	0.61	0.76
5	A'	495	483	7.73	25.50	0.20	0.33
6	A'	139	135	0.02	12.12	0.54	0.70
7	A"	3216	3134	1.29	61.59	0.75	0.86
8	A"	1095	1067	0.01	23.90	0.75	0.86
9	A"	776	756	18.12	8.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.100	0.000
Br2	1.970	0.718	0.000
I3	-1.292	-0.661	0.000
H4	-0.215	1.662	0.906
H5	-0.215	1.662	-0.906

	C1	Br2	I3	H4	H5
C1		2.0063	2.1849	1.0876	1.0876
Br2	2.0063		3.5416	2.5469	2.5469
I3	2.1849	3.5416		2.7165	2.7165
H4	1.0876	2.5469	2.7165		1.8119
H5	1.0876	2.5469	2.7165	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	115.278	Br2	C1	H4	107.035
Br2	C1	H5	107.035	I3	C1	H4	107.419
I3	C1	H5	107.419	H4	C1	H5	112.811

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.791
2	Br	0.103
3	I	0.178
4	H	0.255
5	H	0.255

	x	y	z	Total
	-0.984	1.372	0.000	1.688
CHELPG
AIM
ESP

	x	y	z
x	9.917	2.814	0.000
y	2.814	5.804	0.000
z	0.000	0.000	2.536

<r²>	83.727
(<r²>)^1/2	9.150

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)