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	hartrees
Energy at 0K	-7346.124511
Energy at 298.15K
HF Energy	-7346.097221
Nuclear repulsion energy	283.944194

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'	3376	3376	0.16	41.55	0.14	0.24
2	A'	1623	1623	0.90	15.99	0.72	0.83
3	A'	1352	1352	63.42	1.76	0.72	0.84
4	A'	847	847	65.47	10.09	0.49	0.66
5	A'	625	625	12.63	13.84	0.22	0.36
6	A'	211	211	1.30	5.83	0.56	0.72
7	A"	3503	3503	0.10	33.28	0.75	0.86
8	A"	1251	1251	0.15	13.51	0.75	0.86
9	A"	864	864	0.01	2.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-1.048	0.000
Cl2	-0.450	-2.400	0.000
I3	0.000	0.934	0.000
H4	1.423	-1.197	0.901
H5	1.423	-1.197	-0.901

	C1	Cl2	I3	H4	H5
C1		1.8420	2.1375	1.1046	1.1046
Cl2	1.8420		3.3642	2.4014	2.4014
I3	2.1375	3.3642		2.7156	2.7156
H4	1.1046	2.4014	2.7156		1.8016
H5	1.1046	2.4014	2.7156	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.220	Cl2	C1	H4	106.468
Cl2	C1	H5	106.468	I3	C1	H4	109.614
I3	C1	H5	109.614	H4	C1	H5	109.274

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B2PLYP/STO-3G

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	-0.180
2	Cl	-0.137
3	I	0.085
4	H	0.116
5	H	0.116

	x	y	z	Total
	1.827	0.527	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	1.903	-0.026	0.000
y	-0.026	5.245	0.000
z	0.000	0.000	1.005

<r²>	194.718
(<r²>)^1/2	13.954

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)