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	hartrees
Energy at 0K	-2910.830572
Energy at 298.15K
HF Energy	-2910.830572
Nuclear repulsion energy	261.818439

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'	3147	3147	0.51	96.01	0.05	0.10
2	A'	1423	1423	0.00	14.78	0.56	0.72
3	A'	1179	1179	75.25	2.07	0.25	0.40
4	A'	646	646	69.91	5.70	0.74	0.85
5	A'	537	537	4.82	18.58	0.12	0.22
6	A'	143	143	0.07	4.67	0.39	0.56
7	A"	3236	3236	3.64	45.88	0.75	0.86
8	A"	1095	1095	0.00	1.43	0.75	0.86
9	A"	767	767	6.24	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.000
Br2	1.888	0.713	0.000
I3	-1.238	-0.655	0.000
H4	-0.232	1.639	0.897
H5	-0.232	1.639	-0.897

	C1	Br2	I3	H4	H5
C1		1.9228	2.1298	1.0827	1.0827
Br2	1.9228		3.4117	2.4807	2.4807
I3	2.1298	3.4117		2.6606	2.6606
H4	1.0827	2.4807	2.6606		1.7935
H5	1.0827	2.4807	2.6606	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.580	Br2	C1	H4	107.966
Br2	C1	H5	107.966	I3	C1	H4	107.286
I3	C1	H5	107.286	H4	C1	H5	111.836

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: HSEh1PBE/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	-0.279
2	Br	-0.071
3	I	-0.018
4	H	0.184
5	H	0.184

	x	y	z	Total
	-0.674	1.170	0.000	1.350
CHELPG
AIM
ESP

	x	y	z
x	11.956	2.106	0.000
y	2.106	8.853	0.000
z	0.000	0.000	6.862

<r²>	237.631
(<r²>)^1/2	15.415

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)