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	hartrees
Energy at 0K	-7387.680594
Energy at 298.15K
HF Energy	-7387.680594
Nuclear repulsion energy	280.963842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3046	0.97
2	A'	1472	1415	1.38
3	A'	1243	1195	62.12
4	A'	651	626	119.90
5	A'	545	523	8.52
6	A'	189	182	0.53
7	A"	3266	3139	0.80
8	A"	1144	1099	0.00
9	A"	802	771	9.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.835	-1.066	0.000
Cl2	-0.462	-2.418	0.000
I3	0.000	0.942	0.000
H4	1.421	-1.202	0.905
H5	1.421	-1.202	-0.905

	C1	Cl2	I3	H4	H5
C1		1.8741	2.1740	1.0861	1.0861
Cl2	1.8741		3.3912	2.4171	2.4171
I3	2.1740	3.3912		2.7257	2.7257
H4	1.0861	2.4171	2.7257		1.8096
H5	1.0861	2.4171	2.7257	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.595	Cl2	C1	H4	106.414
Cl2	C1	H5	106.414	I3	C1	H4	108.823
I3	C1	H5	108.823	H4	C1	H5	112.835

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3PW91/3-21G

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	-0.875
2	Cl	0.016
3	I	0.218
4	H	0.321
5	H	0.321

	x	y	z	Total
	1.915	0.548	0.000	1.992
CHELPG
AIM
ESP

	x	y	z
x	4.104	0.152	0.000
y	0.152	9.154	0.000
z	0.000	0.000	2.834

<r²>	199.495
(<r²>)^1/2	14.124

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)