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	hartrees
Energy at 0K	-14736.211428
Energy at 298.15K
HF Energy	-14736.211428
Nuclear repulsion energy	1268.481760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	693	658	113.25	11.68	0.50	0.66
2	A₁	355	337	0.15	14.77	0.02	0.04
3	A₁	211	200	0.04	9.23	0.22	0.36
4	A₁	108	103	0.06	3.56	0.61	0.76
5	A₂	155	147	0.00	2.99	0.75	0.86
6	B₁	659	626	91.03	14.20	0.75	0.86
7	B₁	195	185	0.13	5.33	0.75	0.86
8	B₂	694	659	104.56	3.14	0.75	0.86
9	B₂	226	215	0.29	4.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.670
Cl2	0.000	1.459	1.706
Cl3	0.000	-1.459	1.706
I4	1.789	0.000	-0.585
I5	-1.789	0.000	-0.585

	C1	Cl2	Cl3	I4	I5
C1		1.7892	1.7892	2.1857	2.1857
Cl2	1.7892		2.9176	3.2525	3.2525
Cl3	1.7892	2.9176		3.2525	3.2525
I4	2.1857	3.2525	3.2525		3.5786
I5	2.1857	3.2525	3.2525	3.5786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.244	Cl2	C1	I4	109.420
Cl2	C1	I5	109.420	Cl3	C1	I4	109.420
Cl3	C1	I5	109.420	I4	C1	I5	109.901

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.601
2	Cl	0.104
3	Cl	0.104
4	I	0.196
5	I	0.196

	x	y	z	Total
	0.000	0.000	-0.884	0.884
CHELPG
AIM
ESP

<r²>	603.102
(<r²>)^1/2	24.558

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)