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	hartrees
Energy at 0K	-797.126137
Energy at 298.15K
HF Energy	-797.126137
Nuclear repulsion energy	160.621566

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'	3156	3156	1.43	101.41	0.06	0.11
2	A'	1457	1457	0.02	11.92	0.63	0.77
3	A'	1227	1227	71.78	5.88	0.20	0.33
4	A'	764	764	89.11	6.40	0.75	0.86
5	A'	561	561	13.67	27.14	0.18	0.31
6	A'	199	199	0.21	6.14	0.42	0.60
7	A"	3239	3239	2.25	49.59	0.75	0.86
8	A"	1151	1151	0.01	2.37	0.75	0.86
9	A"	808	808	4.50	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-1.070	0.000
Cl2	-0.444	-2.322	0.000
I3	0.000	0.910	0.000
H4	1.392	-1.169	0.895
H5	1.392	-1.169	-0.895

	C1	Cl2	I3	H4	H5
C1		1.7597	2.1331	1.0815	1.0815
Cl2	1.7597		3.2623	2.3453	2.3453
I3	2.1331	3.2623		2.6570	2.6570
H4	1.0815	2.3453	2.6570		1.7902
H5	1.0815	2.3453	2.6570	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.525	Cl2	C1	H4	108.929
Cl2	C1	H5	108.929	I3	C1	H4	106.883
I3	C1	H5	106.883	H4	C1	H5	111.721

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: M06-2X/Def2TZVPP

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	-0.278
2	Cl	-0.079
3	I	-0.055
4	H	0.206
5	H	0.206

	x	y	z	Total
	1.444	-0.087	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	6.835	0.065	0.000
y	0.065	11.087	0.000
z	0.000	0.000	5.973

<r²>	163.039
(<r²>)^1/2	12.769

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)