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	hartrees
Energy at 0K	-9490.538691
Energy at 298.15K
HF Energy	-9490.416458
Nuclear repulsion energy	459.719483

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'	3166	3166	0.86	79.79	0.09	0.17
2	A'	1501	1501	0.20	20.14	0.70	0.82
3	A'	1226	1226	77.16	2.26	0.24	0.39
4	A'	642	642	62.98	7.32	0.75	0.86
5	A'	531	531	6.55	20.03	0.14	0.25
6	A'	141	141	0.04	5.27	0.43	0.60
7	A"	3252	3252	1.45	54.07	0.75	0.86
8	A"	1131	1131	0.03	8.41	0.75	0.86
9	A"	787	787	8.46	2.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.123	0.000
Br2	1.907	0.728	0.000
I3	-1.251	-0.672	0.000
H4	-0.233	1.682	0.900
H5	-0.233	1.682	-0.900

	C1	Br2	I3	H4	H5
C1		1.9476	2.1876	1.0848	1.0848
Br2	1.9476		3.4541	2.5098	2.5098
I3	2.1876	3.4541		2.7176	2.7176
H4	1.0848	2.5098	2.7176		1.8009
H5	1.0848	2.5098	2.7176	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.162	Br2	C1	H4	108.327
Br2	C1	H5	108.327	I3	C1	H4	107.445
I3	C1	H5	107.445	H4	C1	H5	112.207

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)