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	hartrees
Energy at 0K	-7387.831939
Energy at 298.15K
HF Energy	-7387.831939
Nuclear repulsion energy	283.344225

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	3027	1.41	84.02	0.09	0.17
2	A'	1493	1436	0.20	18.58	0.72	0.84
3	A'	1248	1201	59.62	4.43	0.28	0.44
4	A'	671	646	103.82	5.15	0.67	0.80
5	A'	537	517	17.29	21.58	0.18	0.30
6	A'	191	184	0.20	8.22	0.45	0.62
7	A"	3230	3108	0.83	56.07	0.75	0.86
8	A"	1165	1120	0.02	10.00	0.75	0.86
9	A"	804	773	7.31	2.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.813	-1.102	0.000
Cl2	-0.453	-2.384	0.000
I3	0.000	0.935	0.000
H4	1.411	-1.206	0.901
H5	1.411	-1.206	-0.901

	C1	Cl2	I3	H4	H5
C1		1.8018	2.1933	1.0860	1.0860
Cl2	1.8018		3.3499	2.3817	2.3817
I3	2.1933	3.3499		2.7175	2.7175
H4	1.0860	2.3817	2.7175		1.8015
H5	1.0860	2.3817	2.7175	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.605	Cl2	C1	H4	108.580
Cl2	C1	H5	108.580	I3	C1	H4	107.027
I3	C1	H5	107.027	H4	C1	H5	112.083

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3LYP/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	-0.624
2	Cl	-0.010
3	I	0.075
4	H	0.279
5	H	0.279

	x	y	z	Total
	1.568	0.096	0.000	1.571
CHELPG
AIM
ESP

	x	y	z
x	5.661	0.249	0.000
y	0.249	9.866	0.000
z	0.000	0.000	4.792

<r²>	195.709
(<r²>)^1/2	13.990

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)