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	hartrees
Energy at 0K	-2911.307202
Energy at 298.15K
HF Energy	-2911.307202
Nuclear repulsion energy	259.030315

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'	3136	3019	0.70	95.29	0.06	0.11
2	A'	1426	1373	0.10	16.03	0.55	0.71
3	A'	1179	1135	85.16	2.39	0.28	0.43
4	A'	609	586	78.99	6.37	0.73	0.84
5	A'	515	496	6.83	20.17	0.13	0.23
6	A'	140	135	0.06	5.34	0.39	0.56
7	A"	3224	3104	2.73	46.69	0.75	0.86
8	A"	1089	1048	0.00	1.43	0.75	0.86
9	A"	763	735	6.04	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.000
Br2	1.909	0.727	0.000
I3	-1.252	-0.665	0.000
H4	-0.231	1.642	0.897
H5	-0.231	1.642	-0.897

	C1	Br2	I3	H4	H5
C1		1.9427	2.1518	1.0806	1.0806
Br2	1.9427		3.4545	2.4946	2.4946
I3	2.1518	3.4545		2.6771	2.6771
H4	1.0806	2.4946	2.6771		1.7938
H5	1.0806	2.4946	2.6771	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.973	Br2	C1	H4	107.769
Br2	C1	H5	107.769	I3	C1	H4	107.123
I3	C1	H5	107.123	H4	C1	H5	112.192

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.073
3	I	-0.009
4	H	0.192
5	H	0.192

	x	y	z	Total
	-0.706	1.146	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	12.201	2.230	0.000
y	2.230	8.945	0.000
z	0.000	0.000	6.853

<r²>	242.721
(<r²>)^1/2	15.580

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)