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	hartrees
Energy at 0K	-33.187257
Energy at 298.15K
HF Energy	-33.187257
Nuclear repulsion energy	32.281089

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'	3105	3025	10.20	111.34	0.07	0.13
2	A'	1430	1393	0.14	22.01	0.59	0.74
3	A'	1239	1207	84.33	5.22	0.28	0.44
4	A'	657	640	127.46	12.08	0.44	0.61
5	A'	513	500	28.41	24.61	0.27	0.42
6	A'	187	182	0.18	14.87	0.55	0.71
7	A"	3218	3136	1.81	59.69	0.75	0.86
8	A"	1125	1096	0.39	22.52	0.75	0.86
9	A"	802	781	11.47	9.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-1.078	0.000
Cl2	-0.458	-2.433	0.000
I3	0.000	0.947	0.000
H4	1.415	-1.187	0.907
H5	1.415	-1.187	-0.907

	C1	Cl2	I3	H4	H5
C1		1.8668	2.1866	1.0874	1.0874
Cl2	1.8668		3.4110	2.4258	2.4258
I3	2.1866	3.4110		2.7165	2.7165
H4	1.0874	2.4258	2.7165		1.8146
H5	1.0874	2.4258	2.7165	1.8146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.372	Cl2	C1	H4	107.443
Cl2	C1	H5	107.443	I3	C1	H4	107.317
I3	C1	H5	107.317	H4	C1	H5	113.099

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.713
2	Cl	0.018
3	I	0.185
4	H	0.255
5	H	0.255

	x	y	z	Total
	1.941	0.392	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	4.119	-0.148	0.000
y	-0.148	10.153	0.000
z	0.000	0.000	2.620

<r²>	89.493
(<r²>)^1/2	9.460

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)