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	hartrees
Energy at 0K	-14652.290368
Energy at 298.15K
HF Energy	-14652.249172
Nuclear repulsion energy	1244.672518

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	794	794	132.35	9.28	0.44	0.61
2	A₁	352	352	1.07	12.58	0.01	0.02
3	A₁	211	211	0.59	6.92	0.35	0.52
4	A₁	120	120	0.00	4.27	0.68	0.81
5	A₂	159	159	0.00	3.64	0.75	0.86
6	B₁	732	732	130.00	5.51	0.75	0.86
7	B₁	201	201	1.61	5.15	0.75	0.86
8	B₂	818	818	126.39	8.16	0.75	0.86
9	B₂	237	237	0.83	5.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
Cl2	0.000	1.498	1.734
Cl3	0.000	-1.498	1.734
I4	1.828	0.000	-0.591
I5	-1.828	0.000	-0.591

	C1	Cl2	Cl3	I4	I5
C1		1.8748	1.8748	2.1849	2.1849
Cl2	1.8748		2.9959	3.3149	3.3149
Cl3	1.8748	2.9959		3.3149	3.3149
I4	2.1849	3.3149	3.3149		3.6550
I5	2.1849	3.3149	3.3149	3.6550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.071	Cl2	C1	I4	109.244
Cl2	C1	I5	109.244	Cl3	C1	I4	109.244
Cl3	C1	I5	109.244	I4	C1	I5	113.526

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

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	-0.083
2	Cl	-0.101
3	Cl	-0.101
4	I	0.142
5	I	0.142

	x	y	z	Total
	0.000	0.000	-1.643	1.643
CHELPG
AIM
ESP

<r²>	623.399
(<r²>)^1/2	24.968

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)