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	hartrees
Energy at 0K	-797.072526
Energy at 298.15K
HF Energy	-797.072526
Nuclear repulsion energy	160.346259

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'	3139	3139	2.19	101.61	0.06	0.11
2	A'	1440	1440	0.09	12.27	0.64	0.78
3	A'	1211	1211	62.31	5.49	0.19	0.31
4	A'	757	757	94.12	4.84	0.75	0.86
5	A'	549	549	17.51	22.86	0.18	0.30
6	A'	196	196	0.14	6.43	0.41	0.59
7	A"	3224	3224	1.61	50.48	0.75	0.86
8	A"	1136	1136	0.00	2.10	0.75	0.86
9	A"	798	798	4.83	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-1.076	0.000
Cl2	-0.441	-2.330	0.000
I3	0.000	0.913	0.000
H4	1.388	-1.170	0.896
H5	1.388	-1.170	-0.896

	C1	Cl2	I3	H4	H5
C1		1.7552	2.1392	1.0834	1.0834
Cl2	1.7552		3.2734	2.3439	2.3439
I3	2.1392	3.2734		2.6591	2.6591
H4	1.0834	2.3439	2.6591		1.7929
H5	1.0834	2.3439	2.6591	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.030	Cl2	C1	H4	109.020
Cl2	C1	H5	109.020	I3	C1	H4	106.556
I3	C1	H5	106.556	H4	C1	H5	111.674

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: HSEh1PBE/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	-0.220
2	Cl	-0.093
3	I	-0.034
4	H	0.174
5	H	0.174

	x	y	z	Total
	1.411	-0.173	0.000	1.422
CHELPG
AIM
ESP

	x	y	z
x	6.927	0.086	0.000
y	0.086	11.243	0.000
z	0.000	0.000	6.087

<r²>	163.770
(<r²>)^1/2	12.797

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)