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	hartrees
Energy at 0K	-14733.688565
Energy at 298.15K
HF Energy	-14733.688565
Nuclear repulsion energy	1255.741446

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	634	604	145.49	5.38	0.54	0.70
2	A₁	337	321	0.21	15.86	0.03	0.05
3	A₁	199	190	0.01	10.34	0.22	0.36
4	A₁	102	98	0.07	4.46	0.60	0.75
5	A₂	146	140	0.00	3.45	0.75	0.86
6	B₁	601	573	128.92	8.00	0.75	0.86
7	B₁	184	176	0.00	6.32	0.75	0.86
8	B₂	628	599	130.57	1.81	0.75	0.86
9	B₂	216	206	0.46	5.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.678
Cl2	0.000	1.474	1.724
Cl3	0.000	-1.474	1.724
I4	1.807	0.000	-0.591
I5	-1.807	0.000	-0.591

	C1	Cl2	Cl3	I4	I5
C1		1.8075	1.8075	2.2082	2.2082
Cl2	1.8075		2.9485	3.2863	3.2863
Cl3	1.8075	2.9485		3.2863	3.2863
I4	2.2082	3.2863	3.2863		3.6131
I5	2.2082	3.2863	3.2863	3.6131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.297	Cl2	C1	I4	109.435
Cl2	C1	I5	109.435	Cl3	C1	I4	109.435
Cl3	C1	I5	109.435	I4	C1	I5	109.789

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: PBEPBE/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	-0.574
2	Cl	0.106
3	Cl	0.106
4	I	0.181
5	I	0.181

	x	y	z	Total
	0.000	0.000	-0.775	0.775
CHELPG
AIM
ESP

<r²>	614.172
(<r²>)^1/2	24.782

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)