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	hartrees
Energy at 0K	-9492.842101
Energy at 298.15K
HF Energy	-9492.842101
Nuclear repulsion energy	464.861726

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	3024	0.52	82.82	0.08	0.15
2	A'	1481	1414	0.27	19.51	0.70	0.82
3	A'	1217	1162	63.47	2.54	0.25	0.40
4	A'	662	633	63.39	6.51	0.74	0.85
5	A'	547	523	5.52	19.62	0.13	0.24
6	A'	140	134	0.04	5.15	0.44	0.61
7	A"	3254	3107	2.27	55.04	0.75	0.86
8	A"	1127	1077	0.06	8.28	0.75	0.86
9	A"	780	745	9.84	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.112	0.000
Br2	1.887	0.715	0.000
I3	-1.237	-0.661	0.000
H4	-0.233	1.673	0.899
H5	-0.233	1.673	-0.899

	C1	Br2	I3	H4	H5
C1		1.9279	2.1622	1.0848	1.0848
Br2	1.9279		3.4134	2.4935	2.4935
I3	2.1622	3.4134		2.6958	2.6958
H4	1.0848	2.4935	2.6958		1.7974
H5	1.0848	2.4935	2.6958	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.010	Br2	C1	H4	108.447
Br2	C1	H5	108.447	I3	C1	H4	107.558
I3	C1	H5	107.558	H4	C1	H5	111.877

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B1B95/3-21G*

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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Number	Element	Mulliken
1	C	-0.645
2	Br	-0.015
3	I	0.073
4	H	0.293
5	H	0.293

	x	y	z	Total
	-0.505	1.230	0.000	1.330
CHELPG
AIM
ESP

	x	y	z
x	9.970	1.852	0.000
y	1.852	7.157	0.000
z	0.000	0.000	5.346

<r²>	293.885
(<r²>)^1/2	17.143

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)