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	hartrees
Energy at 0K	-7346.692775
Energy at 298.15K
HF Energy	-7346.692775
Nuclear repulsion energy	283.093519

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'	3342	3342	0.32	44.70	0.13	0.24
2	A'	1597	1597	1.31	15.55	0.72	0.84
3	A'	1322	1322	63.41	2.49	0.73	0.84
4	A'	816	816	84.10	8.70	0.40	0.57
5	A'	611	611	15.54	12.66	0.22	0.36
6	A'	206	206	1.29	6.47	0.55	0.71
7	A"	3472	3472	0.09	34.38	0.75	0.86
8	A"	1222	1222	0.10	12.69	0.75	0.86
9	A"	849	849	0.03	2.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-1.050	0.000
Cl2	-0.448	-2.411	0.000
I3	0.000	0.938	0.000
H4	1.417	-1.197	0.905
H5	1.417	-1.197	-0.905

	C1	Cl2	I3	H4	H5
C1		1.8455	2.1421	1.1057	1.1057
Cl2	1.8455		3.3787	2.4026	2.4026
I3	2.1421	3.3787		2.7168	2.7168
H4	1.1057	2.4026	2.7168		1.8092
H5	1.1057	2.4026	2.7168	1.8092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.638	Cl2	C1	H4	106.283
Cl2	C1	H5	106.283	I3	C1	H4	109.349
I3	C1	H5	109.349	H4	C1	H5	109.793

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: TPSSh/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	-0.180
2	Cl	-0.136
3	I	0.078
4	H	0.119
5	H	0.119

	x	y	z	Total
	1.842	0.471	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	1.907	-0.024	0.000
y	-0.024	5.460	0.000
z	0.000	0.000	1.025

<r²>	195.917
(<r²>)^1/2	13.997

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)