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	hartrees
Energy at 0K	-795.209196
Energy at 298.15K
HF Energy	-795.209196
Nuclear repulsion energy	160.549313

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'	3288	2980	4.35	96.27	0.08	0.14
2	A'	1574	1427	0.09	13.81	0.57	0.73
3	A'	1336	1211	97.96	10.89	0.26	0.41
4	A'	801	726	99.50	9.64	0.74	0.85
5	A'	585	530	15.28	36.03	0.21	0.34
6	A'	211	191	0.31	6.09	0.40	0.58
7	A"	3372	3056	0.72	52.53	0.75	0.86
8	A"	1240	1124	0.03	2.04	0.75	0.86
9	A"	868	787	4.05	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-1.069	0.000
Cl2	-0.442	-2.327	0.000
I3	0.000	0.912	0.000
H4	1.387	-1.170	0.886
H5	1.387	-1.170	-0.886

	C1	Cl2	I3	H4	H5
C1		1.7617	2.1329	1.0719	1.0719
Cl2	1.7617		3.2686	2.3381	2.3381
I3	2.1329	3.2686		2.6536	2.6536
H4	1.0719	2.3381	2.6536		1.7712
H5	1.0719	2.3381	2.6536	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.785	Cl2	C1	H4	108.754
Cl2	C1	H5	108.754	I3	C1	H4	107.081
I3	C1	H5	107.081	H4	C1	H5	111.415

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: HF/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	-0.125
2	Cl	-0.114
3	I	-0.035
4	H	0.137
5	H	0.137

	x	y	z	Total
	1.607	-0.132	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	6.706	0.022	0.000
y	0.022	10.784	0.000
z	0.000	0.000	5.864

<r²>	163.722
(<r²>)^1/2	12.795

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)