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	hartrees
Energy at 0K	-795.380358
Energy at 298.15K
HF Energy	-795.380358
Nuclear repulsion energy	160.002183

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'	3147	3147	2.05	94.72	0.06	0.11
2	A'	1444	1444	0.05	10.90	0.65	0.79
3	A'	1215	1215	64.58	5.14	0.16	0.27
4	A'	754	754	95.83	4.09	0.75	0.86
5	A'	551	551	17.24	23.80	0.15	0.27
6	A'	195	195	0.18	6.51	0.39	0.56
7	A"	3231	3231	1.53	46.76	0.75	0.86
8	A"	1138	1138	0.00	2.40	0.75	0.86
9	A"	801	801	4.29	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	-1.077	0.000
Cl2	-0.442	-2.336	0.000
I3	0.000	0.915	0.000
H4	1.388	-1.172	0.896
H5	1.388	-1.172	-0.896

	C1	Cl2	I3	H4	H5
C1		1.7608	2.1433	1.0819	1.0819
Cl2	1.7608		3.2812	2.3464	2.3464
I3	2.1433	3.2812		2.6623	2.6623
H4	1.0819	2.3464	2.6623		1.7924
H5	1.0819	2.3464	2.6623	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.017	Cl2	C1	H4	108.908
Cl2	C1	H5	108.908	I3	C1	H4	106.589
I3	C1	H5	106.589	H4	C1	H5	111.863

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: mPW1PW91/cc-pVTZ-PP

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	-0.167
2	Cl	-0.101
3	I	-0.007
4	H	0.137
5	H	0.137

	x	y	z	Total
	1.442	-0.144	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	6.878	0.203	0.000
y	0.203	11.013	0.000
z	0.000	0.000	6.005

<r²>	164.418
(<r²>)^1/2	12.823

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: mPW1PW91/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)