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	hartrees
Energy at 0K	-749.915340
Energy at 298.15K
HF Energy	-749.206526
Nuclear repulsion energy	202.955270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	1.09
2	A'	1464	1464	0.09
3	A'	1207	1207	78.10
4	A'	676	676	46.19
5	A'	549	549	1.70
6	A'	148	148	0.09
7	A"	3243	3243	2.07
8	A"	1119	1119	0.01
9	A"	780	780	5.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.080	0.000
Br2	1.881	0.706	0.000
I3	-1.233	-0.651	0.000
H4	-0.228	1.642	0.890
H5	-0.228	1.642	-0.890

	C1	Br2	I3	H4	H5
C1		1.9177	2.1256	1.0761	1.0761
Br2	1.9177		3.3971	2.4722	2.4722
I3	2.1256	3.3971		2.6565	2.6565
H4	1.0761	2.4722	2.6565		1.7790
H5	1.0761	2.4722	2.6565	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.219	Br2	C1	H4	108.016
Br2	C1	H5	108.016	I3	C1	H4	107.570
I3	C1	H5	107.570	H4	C1	H5	111.510

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: CCSD=FULL/cc-pVTZ-PP

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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All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: CCSD=FULL/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)