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	hartrees
Energy at 0K	-9491.906498
Energy at 298.15K
HF Energy	-9491.906498
Nuclear repulsion energy	463.505626

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'	3169	3004	0.32	80.22	0.09	0.17
2	A'	1494	1416	0.69	20.62	0.69	0.82
3	A'	1239	1174	58.28	2.43	0.19	0.32
4	A'	676	641	51.86	7.99	0.74	0.85
5	A'	555	526	3.20	19.90	0.13	0.23
6	A'	144	137	0.07	4.66	0.44	0.61
7	A"	3253	3084	2.84	55.18	0.75	0.86
8	A"	1144	1084	0.05	8.43	0.75	0.86
9	A"	787	746	9.98	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.110	0.000
Br2	1.895	0.715	0.000
I3	-1.242	-0.661	0.000
H4	-0.229	1.677	0.899
H5	-0.229	1.677	-0.899

	C1	Br2	I3	H4	H5
C1		1.9354	2.1636	1.0866	1.0866
Br2	1.9354		3.4252	2.4985	2.4985
I3	2.1636	3.4252		2.7019	2.7019
H4	1.0866	2.4985	2.7019		1.7970
H5	1.0866	2.4985	2.7019	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	113.247	Br2	C1	H4	108.233
Br2	C1	H5	108.233	I3	C1	H4	107.811
I3	C1	H5	107.811	H4	C1	H5	111.558

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: wB97X-D/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	-0.644
2	Br	-0.022
3	I	0.079
4	H	0.294
5	H	0.294

	x	y	z	Total
	-0.587	1.213	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	9.904	1.796	0.000
y	1.796	7.143	0.000
z	0.000	0.000	5.376

<r²>	295.730
(<r²>)^1/2	17.197

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)