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	hartrees
Energy at 0K	-7388.073005
Energy at 298.15K
HF Energy	-7388.073005
Nuclear repulsion energy	281.831695

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'	3186	3042	0.82	96.30	0.09	0.16
2	A'	1482	1415	1.45	19.58	0.71	0.83
3	A'	1253	1196	62.00	1.70	0.55	0.71
4	A'	663	633	115.79	11.02	0.50	0.67
5	A'	552	527	7.56	18.43	0.23	0.38
6	A'	192	183	0.56	10.94	0.54	0.70
7	A"	3282	3133	1.14	60.64	0.75	0.86
8	A"	1154	1102	0.00	16.88	0.75	0.86
9	A"	808	771	9.36	6.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.834	-1.063	0.000
Cl2	-0.461	-2.409	0.000
I3	0.000	0.938	0.000
H4	1.419	-1.199	0.903
H5	1.419	-1.199	-0.903

	C1	Cl2	I3	H4	H5
C1		1.8684	2.1678	1.0847	1.0847
Cl2	1.8684		3.3794	2.4118	2.4118
I3	2.1678	3.3794		2.7200	2.7200
H4	1.0847	2.4118	2.7200		1.8057
H5	1.0847	2.4118	2.7200	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.500	Cl2	C1	H4	106.472
Cl2	C1	H5	106.472	I3	C1	H4	108.888
I3	C1	H5	108.888	H4	C1	H5	112.675

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: mPW1PW91/3-21G

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	-0.891
2	Cl	0.019
3	I	0.223
4	H	0.324
5	H	0.324

	x	y	z	Total
	1.920	0.544	0.000	1.996
CHELPG
AIM
ESP

	x	y	z
x	4.090	0.144	0.000
y	0.144	9.045	0.000
z	0.000	0.000	2.821

<r²>	198.400
(<r²>)^1/2	14.085

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)