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	hartrees
Energy at 0K	-7387.645585
Energy at 298.15K
HF Energy	-7387.645585
Nuclear repulsion energy	279.044117

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'	3171	3059	1.41	97.92	0.09	0.16
2	A'	1476	1424	1.08	20.19	0.71	0.83
3	A'	1235	1191	72.33	1.61	0.54	0.70
4	A'	630	608	121.65	11.45	0.46	0.63
5	A'	531	512	9.89	18.72	0.24	0.39
6	A'	185	179	0.50	11.58	0.53	0.70
7	A"	3266	3151	0.36	60.82	0.75	0.86
8	A"	1131	1092	0.01	16.67	0.75	0.86
9	A"	794	767	8.20	6.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.842	-1.073	0.000
Cl2	-0.465	-2.436	0.000
I3	0.000	0.948	0.000
H4	1.424	-1.209	0.905
H5	1.424	-1.209	-0.905

	C1	Cl2	I3	H4	H5
C1		1.8887	2.1896	1.0840	1.0840
Cl2	1.8887		3.4162	2.4270	2.4270
I3	2.1896	3.4162		2.7387	2.7387
H4	1.0840	2.4270	2.7387		1.8095
H5	1.0840	2.4270	2.7387	1.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.578	Cl2	C1	H4	106.277
Cl2	C1	H5	106.277	I3	C1	H4	108.814
I3	C1	H5	108.814	H4	C1	H5	113.153

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	-0.800
2	Cl	-0.000
3	I	0.206
4	H	0.297
5	H	0.297

	x	y	z	Total
	1.904	0.608	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	4.122	0.161	0.000
y	0.161	9.326	0.000
z	0.000	0.000	2.826

<r²>	201.991
(<r²>)^1/2	14.212

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)