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	hartrees
Energy at 0K	-797.351694
Energy at 298.15K
HF Energy	-797.351694
Nuclear repulsion energy	158.802177

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'	3128	3128	2.48	101.37	0.06	0.12
2	A'	1444	1444	0.03	13.17	0.62	0.77
3	A'	1211	1211	69.65	5.82	0.19	0.32
4	A'	716	716	100.03	5.18	0.74	0.85
5	A'	525	525	21.98	24.79	0.19	0.31
6	A'	191	191	0.11	7.33	0.41	0.58
7	A"	3211	3211	1.05	51.46	0.75	0.86
8	A"	1130	1130	0.00	2.16	0.75	0.86
9	A"	794	794	4.67	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-1.087	0.000
Cl2	-0.443	-2.357	0.000
I3	0.000	0.924	0.000
H4	1.390	-1.181	0.897
H5	1.390	-1.181	-0.897

	C1	Cl2	I3	H4	H5
C1		1.7720	2.1616	1.0814	1.0814
Cl2	1.7720		3.3107	2.3556	2.3556
I3	2.1616	3.3107		2.6768	2.6768
H4	1.0814	2.3556	2.6768		1.7931
H5	1.0814	2.3556	2.6768	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.266	Cl2	C1	H4	108.867
Cl2	C1	H5	108.867	I3	C1	H4	106.441
I3	C1	H5	106.441	H4	C1	H5	111.997

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3LYPultrafine/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	-0.239
2	Cl	-0.102
3	I	-0.025
4	H	0.183
5	H	0.183

	x	y	z	Total
	1.413	-0.139	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	6.947	0.081	0.000
y	0.081	11.498	0.000
z	0.000	0.000	6.081

<r²>	166.854
(<r²>)^1/2	12.917

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)