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	hartrees
Energy at 0K	-7388.257951
Energy at 298.15K
HF Energy	-7388.257951
Nuclear repulsion energy	286.185438

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'	3163	3003	0.90	83.41	0.09	0.16
2	A'	1498	1423	0.92	17.75	0.72	0.84
3	A'	1264	1200	50.54	4.74	0.28	0.44
4	A'	709	673	97.74	5.00	0.71	0.83
5	A'	560	532	13.36	20.68	0.17	0.29
6	A'	197	187	0.24	7.48	0.45	0.62
7	A"	3247	3083	1.79	56.04	0.75	0.86
8	A"	1183	1123	0.05	9.94	0.75	0.86
9	A"	815	774	8.25	2.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.806	-1.091	0.000
Cl2	-0.450	-2.358	0.000
I3	0.000	0.925	0.000
H4	1.407	-1.195	0.899
H5	1.407	-1.195	-0.899

	C1	Cl2	I3	H4	H5
C1		1.7840	2.1710	1.0866	1.0866
Cl2	1.7840		3.3134	2.3686	2.3686
I3	2.1710	3.3134		2.6986	2.6986
H4	1.0866	2.3686	2.6986		1.7979
H5	1.0866	2.3686	2.6986	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.455	Cl2	C1	H4	108.766
Cl2	C1	H5	108.766	I3	C1	H4	107.120
I3	C1	H5	107.120	H4	C1	H5	111.651

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	-0.701
2	Cl	0.005
3	I	0.085
4	H	0.306
5	H	0.306

	x	y	z	Total
	1.583	0.072	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	5.644	0.241	0.000
y	0.241	9.623	0.000
z	0.000	0.000	4.794

<r²>	192.185
(<r²>)^1/2	13.863

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)