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	hartrees
Energy at 0K	-7387.782084
Energy at 298.15K
HF Energy	-7387.782084
Nuclear repulsion energy	279.808972

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'	3068	3048	1.96	85.81	0.09	0.17
2	A'	1449	1439	0.03	18.70	0.72	0.84
3	A'	1200	1193	60.94	3.99	0.35	0.52
4	A'	622	618	114.01	3.92	0.48	0.64
5	A'	503	500	28.88	18.97	0.17	0.29
6	A'	181	180	0.11	9.80	0.43	0.61
7	A"	3153	3133	0.18	55.91	0.75	0.86
8	A"	1120	1113	0.02	9.79	0.75	0.86
9	A"	775	770	7.01	3.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.820	-1.116	0.000
Cl2	-0.456	-2.418	0.000
I3	0.000	0.948	0.000
H4	1.417	-1.218	0.910
H5	1.417	-1.218	-0.910

	C1	Cl2	I3	H4	H5
C1		1.8230	2.2209	1.0928	1.0928
Cl2	1.8230		3.3961	2.4036	2.4036
I3	2.2209	3.3961		2.7431	2.7431
H4	1.0928	2.4036	2.7431		1.8194
H5	1.0928	2.4036	2.7431	1.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.878	Cl2	C1	H4	108.433
Cl2	C1	H5	108.433	I3	C1	H4	106.744
I3	C1	H5	106.744	H4	C1	H5	112.702

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: BLYP/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	-0.587
2	Cl	-0.011
3	I	0.066
4	H	0.266
5	H	0.266

	x	y	z	Total
	1.536	0.060	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	5.744	0.296	0.000
y	0.296	10.366	0.000
z	0.000	0.000	4.855

<r²>	200.116
(<r²>)^1/2	14.146

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)