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	hartrees
Energy at 0K	-7386.775948
Energy at 298.15K
HF Energy	-7386.775948
Nuclear repulsion energy	278.841284

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'	3091	3063	1.24	98.12	0.09	0.16
2	A'	1427	1414	1.37	19.10	0.72	0.84
3	A'	1196	1185	58.50	2.75	0.70	0.82
4	A'	619	613	135.70	8.60	0.31	0.47
5	A'	525	520	14.00	14.85	0.25	0.40
6	A'	183	181	0.41	12.68	0.53	0.69
7	A"	3188	3159	0.26	59.62	0.75	0.86
8	A"	1101	1091	0.00	16.17	0.75	0.86
9	A"	776	769	9.19	6.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.840	-1.074	0.000
Cl2	-0.464	-2.438	0.000
I3	0.000	0.949	0.000
H4	1.427	-1.208	0.914
H5	1.427	-1.208	-0.914

	C1	Cl2	I3	H4	H5
C1		1.8875	2.1903	1.0941	1.0941
Cl2	1.8875		3.4183	2.4339	2.4339
I3	2.1903	3.4183		2.7429	2.7429
H4	1.0941	2.4339	2.7429		1.8276
H5	1.0941	2.4339	2.7429	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.708	Cl2	C1	H4	106.371
Cl2	C1	H5	106.371	I3	C1	H4	108.601
I3	C1	H5	108.601	H4	C1	H5	113.283

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: PBEPBE/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	-0.843
2	Cl	0.018
3	I	0.204
4	H	0.310
5	H	0.310

	x	y	z	Total
	1.859	0.511	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	4.158	0.174	0.000
y	0.174	9.535	0.000
z	0.000	0.000	2.889

<r²>	202.128
(<r²>)^1/2	14.217

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)