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	hartrees
Energy at 0K	-9491.732365
Energy at 298.15K
HF Energy	-9491.732365
Nuclear repulsion energy	453.018908

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'	3066	3046	1.61	84.13	0.09	0.16
2	A'	1436	1427	0.27	20.89	0.70	0.82
3	A'	1162	1154	76.83	2.20	0.35	0.51
4	A'	583	580	85.74	4.14	0.74	0.85
5	A'	490	487	15.89	20.09	0.14	0.25
6	A'	132	131	0.01	7.13	0.42	0.59
7	A"	3153	3133	0.33	54.83	0.75	0.86
8	A"	1074	1067	0.04	7.93	0.75	0.86
9	A"	746	742	8.77	2.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.129	0.000
Br2	1.932	0.757	0.000
I3	-1.267	-0.691	0.000
H4	-0.241	1.685	0.910
H5	-0.241	1.685	-0.910

	C1	Br2	I3	H4	H5
C1		1.9679	2.2177	1.0929	1.0929
Br2	1.9679		3.5122	2.5320	2.5320
I3	2.2177	3.5122		2.7434	2.7434
H4	1.0929	2.5320	2.7434		1.8192
H5	1.0929	2.5320	2.7434	1.8192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.962	Br2	C1	H4	108.209
Br2	C1	H5	108.209	I3	C1	H4	106.950
I3	C1	H5	106.950	H4	C1	H5	112.665

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: BLYP/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	-0.552
2	Br	-0.014
3	I	0.052
4	H	0.257
5	H	0.257

	x	y	z	Total
	-0.408	1.234	0.000	1.300
CHELPG
AIM
ESP

	x	y	z
x	10.683	2.202	0.000
y	2.202	7.439	0.000
z	0.000	0.000	5.414

<r²>	308.797
(<r²>)^1/2	17.573

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)