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	hartrees
Energy at 0K	-64.855867
Energy at 298.15K
HF Energy	-64.855867
Nuclear repulsion energy	42.207339

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'	3363	3027	16.82	149.67	0.07	0.13
2	A'	1581	1423	1.19	22.94	0.58	0.73
3	A'	1370	1233	105.55	4.29	0.44	0.61
4	A'	711	640	123.51	27.22	0.60	0.75
5	A'	561	505	14.51	47.90	0.22	0.36
6	A'	207	186	0.57	13.97	0.56	0.72
7	A"	3470	3123	0.83	74.98	0.75	0.86
8	A"	1254	1128	0.94	16.63	0.75	0.86
9	A"	881	793	7.72	9.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.822	-1.063	0.000
Cl2	-0.455	-2.388	0.000
I3	0.000	0.931	0.000
H4	1.406	-1.183	0.889
H5	1.406	-1.183	-0.889

	C1	Cl2	I3	H4	H5
C1		1.8402	2.1567	1.0706	1.0706
Cl2	1.8402		3.3499	2.3892	2.3892
I3	2.1567	3.3499		2.6901	2.6901
H4	1.0706	2.3892	2.6901		1.7775
H5	1.0706	2.3892	2.6901	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.654	Cl2	C1	H4	107.365
Cl2	C1	H5	107.365	I3	C1	H4	108.160
I3	C1	H5	108.160	H4	C1	H5	112.222

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: HF/LANL2DZ

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	-0.669
2	Cl	-0.084
3	I	0.167
4	H	0.292
5	H	0.292

	x	y	z	Total
	2.219	0.628	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	3.430	-0.359	0.000
y	-0.359	9.177	0.000
z	0.000	0.000	1.842

<r²>	91.363
(<r²>)^1/2	9.558

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)