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	hartrees
Energy at 0K	-14743.258697
Energy at 298.15K
HF Energy	-14743.258697
Nuclear repulsion energy	1248.510312

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	610	610	153.05	7.56	0.51	0.67
2	A₁	330	330	0.58	16.27	0.03	0.06
3	A₁	196	196	0.06	11.82	0.19	0.32
4	A₁	103	103	0.10	4.90	0.57	0.73
5	A₂	148	148	0.00	3.42	0.75	0.86
6	B₁	580	580	136.91	9.83	0.75	0.86
7	B₁	183	183	0.09	6.94	0.75	0.86
8	B₂	597	597	138.08	2.28	0.75	0.86
9	B₂	217	217	0.78	5.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
Cl2	0.000	1.477	1.731
Cl3	0.000	-1.477	1.731
I4	1.821	0.000	-0.594
I5	-1.821	0.000	-0.594

	C1	Cl2	Cl3	I4	I5
C1		1.8109	1.8109	2.2239	2.2239
Cl2	1.8109		2.9538	3.3016	3.3016
Cl3	1.8109	2.9538		3.3016	3.3016
I4	2.2239	3.3016	3.3016		3.6421
I5	2.2239	3.3016	3.3016	3.6421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.285	Cl2	C1	I4	109.400
Cl2	C1	I5	109.400	Cl3	C1	I4	109.400
Cl3	C1	I5	109.400	I4	C1	I5	109.941

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B97D3/3-21G*

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	-0.528
2	Cl	0.090
3	Cl	0.090
4	I	0.174
5	I	0.174

	x	y	z	Total
	0.000	0.000	-0.792	0.792
CHELPG
AIM
ESP

<r²>	620.716
(<r²>)^1/2	24.914

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)