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	hartrees
Energy at 0K	-7387.473828
Energy at 298.15K
HF Energy	-7387.473828
Nuclear repulsion energy	284.185221

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'	3135	3027	1.62	88.89	0.09	0.16
2	A'	1488	1437	0.13	17.69	0.72	0.84
3	A'	1244	1202	60.93	4.08	0.30	0.46
4	A'	668	645	112.21	4.71	0.65	0.79
5	A'	543	524	17.56	20.52	0.17	0.29
6	A'	189	183	0.23	8.46	0.45	0.62
7	A"	3220	3110	0.71	59.24	0.75	0.86
8	A"	1161	1121	0.03	9.89	0.75	0.86
9	A"	802	775	7.43	2.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.814	-1.095	0.000
Cl2	-0.453	-2.376	0.000
I3	0.000	0.931	0.000
H4	1.410	-1.202	0.904
H5	1.410	-1.202	-0.904

	C1	Cl2	I3	H4	H5
C1		1.8018	2.1843	1.0877	1.0877
Cl2	1.8018		3.3384	2.3810	2.3810
I3	2.1843	3.3384		2.7121	2.7121
H4	1.0877	2.3810	2.7121		1.8070
H5	1.0877	2.3810	2.7121	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.412	Cl2	C1	H4	108.436
Cl2	C1	H5	108.436	I3	C1	H4	107.151
I3	C1	H5	107.151	H4	C1	H5	112.331

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: TPSSh/3-21G*

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	-0.665
2	Cl	-0.006
3	I	0.080
4	H	0.296
5	H	0.296

	x	y	z	Total
	1.595	0.090	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	5.713	0.265	0.000
y	0.265	9.944	0.000
z	0.000	0.000	4.828

<r²>	194.620
(<r²>)^1/2	13.951

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)