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	hartrees
Energy at 0K	-33.198281
Energy at 298.15K
HF Energy	-33.198281
Nuclear repulsion energy	32.570322

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'	3122	3122	17.62	115.09	0.10	0.18
2	A'	1448	1448	0.02	22.62	0.61	0.75
3	A'	1274	1274	79.84	4.02	0.29	0.45
4	A'	704	704	117.20	16.03	0.49	0.66
5	A'	554	554	14.67	26.34	0.25	0.40
6	A'	198	198	0.35	13.21	0.57	0.73
7	A"	3234	3234	1.79	63.49	0.75	0.86
8	A"	1159	1159	0.50	23.81	0.75	0.86
9	A"	821	821	11.49	8.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.820	-1.066	0.000
Cl2	-0.456	-2.403	0.000
I3	0.000	0.936	0.000
H4	1.414	-1.179	0.903
H5	1.414	-1.179	-0.903

	C1	Cl2	I3	H4	H5
C1		1.8482	2.1631	1.0863	1.0863
Cl2	1.8482		3.3698	2.4102	2.4102
I3	2.1631	3.3698		2.6990	2.6990
H4	1.0863	2.4102	2.6990		1.8055
H5	1.0863	2.4102	2.6990	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.065	Cl2	C1	H4	107.581
Cl2	C1	H5	107.581	I3	C1	H4	107.655
I3	C1	H5	107.655	H4	C1	H5	112.412

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: wB97X-D/CEP-121G

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	-0.768
2	Cl	0.020
3	I	0.206
4	H	0.271
5	H	0.271

	x	y	z	Total
	2.021	0.389	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	4.089	-0.168	0.000
y	-0.168	9.562	0.000
z	0.000	0.000	2.563

<r²>	88.023
(<r²>)^1/2	9.382

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)