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	hartrees
Energy at 0K	-749.896560
Energy at 298.15K
HF Energy	-749.206379
Nuclear repulsion energy	203.752870

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'	3180	3180	0.58	85.88	0.06	0.11
2	A'	1450	1450	0.05	10.95	0.60	0.75
3	A'	1194	1194	71.00	1.15	0.15	0.26
4	A'	681	681	47.96	5.04	0.75	0.86
5	A'	556	556	1.91	15.34	0.09	0.17
6	A'	148	148	0.07	3.68	0.38	0.55
7	A"	3246	3246	3.44	42.57	0.75	0.86
8	A"	1113	1113	0.01	2.16	0.75	0.86
9	A"	780	780	5.82	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.080	0.000
Br2	1.872	0.701	0.000
I3	-1.228	-0.647	0.000
H4	-0.229	1.640	0.891
H5	-0.229	1.640	-0.891

	C1	Br2	I3	H4	H5
C1		1.9102	2.1188	1.0773	1.0773
Br2	1.9102		3.3805	2.4678	2.4678
I3	2.1188	3.3805		2.6500	2.6500
H4	1.0773	2.4678	2.6500		1.7826
H5	1.0773	2.4678	2.6500	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.980	Br2	C1	H4	108.131
Br2	C1	H5	108.131	I3	C1	H4	107.502
I3	C1	H5	107.502	H4	C1	H5	111.657

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)