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	hartrees
Energy at 0K	-7347.119874
Energy at 298.15K
HF Energy	-7347.119874
Nuclear repulsion energy	286.469691

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'	3411	3411	1.51	39.93	0.13	0.23
2	A'	1615	1615	0.57	15.92	0.71	0.83
3	A'	1354	1354	60.97	1.56	0.75	0.86
4	A'	874	874	69.44	9.21	0.53	0.70
5	A'	633	633	13.62	15.12	0.22	0.36
6	A'	212	212	1.50	5.61	0.57	0.73
7	A"	3537	3537	1.26	31.68	0.75	0.86
8	A"	1252	1252	0.14	13.42	0.75	0.86
9	A"	858	858	0.00	2.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	-1.041	0.000
Cl2	-0.447	-2.377	0.000
I3	0.000	0.925	0.000
H4	1.414	-1.187	0.897
H5	1.414	-1.187	-0.897

	C1	Cl2	I3	H4	H5
C1		1.8247	2.1203	1.0999	1.0999
Cl2	1.8247		3.3317	2.3844	2.3844
I3	2.1203	3.3317		2.6959	2.6959
H4	1.0999	2.3844	2.6959		1.7946
H5	1.0999	2.3844	2.6959	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.037	Cl2	C1	H4	106.584
Cl2	C1	H5	106.584	I3	C1	H4	109.569
I3	C1	H5	109.569	H4	C1	H5	109.332

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: M06-2X/STO-3G

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	-0.196
2	Cl	-0.138
3	I	0.088
4	H	0.123
5	H	0.123

	x	y	z	Total
	1.884	0.496	0.000	1.948
CHELPG
AIM
ESP

	x	y	z
x	1.897	-0.057	0.000
y	-0.057	5.178	0.000
z	0.000	0.000	1.021

<r²>	191.658
(<r²>)^1/2	13.844

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)