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	hartrees
Energy at 0K	-797.162849
Energy at 298.15K
HF Energy	-797.162849
Nuclear repulsion energy	156.777775

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'	3055	3055	2.78	104.45	0.06	0.12
2	A'	1400	1400	0.11	13.76	0.63	0.77
3	A'	1164	1164	67.31	4.62	0.17	0.28
4	A'	666	666	107.56	4.13	0.70	0.82
5	A'	485	485	32.45	23.63	0.18	0.31
6	A'	181	181	0.07	9.00	0.40	0.57
7	A"	3140	3140	0.57	52.72	0.75	0.86
8	A"	1088	1088	0.00	2.20	0.75	0.86
9	A"	765	765	4.61	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	-1.107	0.000
Cl2	-0.446	-2.392	0.000
I3	0.000	0.938	0.000
H4	1.395	-1.195	0.905
H5	1.395	-1.195	-0.905

	C1	Cl2	I3	H4	H5
C1		1.7893	2.1948	1.0873	1.0873
Cl2	1.7893		3.3591	2.3750	2.3750
I3	2.1948	3.3591		2.7043	2.7043
H4	1.0873	2.3750	2.7043		1.8100
H5	1.0873	2.3750	2.7043	1.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.562	Cl2	C1	H4	108.844
Cl2	C1	H5	108.844	I3	C1	H4	105.983
I3	C1	H5	105.983	H4	C1	H5	112.686

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: BLYP/Def2TZVPP

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	-0.240
2	Cl	-0.101
3	I	-0.030
4	H	0.185
5	H	0.185

	x	y	z	Total
	1.366	-0.190	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	7.105	0.106	0.000
y	0.106	12.118	0.000
z	0.000	0.000	6.208

<r²>	170.865
(<r²>)^1/2	13.072

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)