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	hartrees
Energy at 0K	-14735.344842
Energy at 298.15K
HF Energy	-14735.344842
Nuclear repulsion energy	1254.229209

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	656	631	120.34	12.12	0.52	0.68
2	A₁	341	328	0.29	15.73	0.02	0.04
3	A₁	203	195	0.01	10.55	0.21	0.34
4	A₁	106	102	0.08	4.05	0.60	0.75
5	A₂	152	146	0.00	3.13	0.75	0.86
6	B₁	625	601	100.75	14.59	0.75	0.86
7	B₁	188	181	0.03	6.01	0.75	0.86
8	B₂	649	624	109.88	3.57	0.75	0.86
9	B₂	221	213	0.49	4.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.673
Cl2	0.000	1.472	1.722
Cl3	0.000	-1.472	1.722
I4	1.813	0.000	-0.591
I5	-1.813	0.000	-0.591

	C1	Cl2	Cl3	I4	I5
C1		1.8072	1.8072	2.2100	2.2100
Cl2	1.8072		2.9434	3.2866	3.2866
Cl3	1.8072	2.9434		3.2866	3.2866
I4	2.2100	3.2866	3.2866		3.6258
I5	2.2100	3.2866	3.2866	3.6258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.045	Cl2	C1	I4	109.386
Cl2	C1	I5	109.386	Cl3	C1	I4	109.386
Cl3	C1	I5	109.386	I4	C1	I5	110.232

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYP/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	-0.533
2	Cl	0.084
3	Cl	0.084
4	I	0.183
5	I	0.183

	x	y	z	Total
	0.000	0.000	-0.915	0.915
CHELPG
AIM
ESP

<r²>	616.099
(<r²>)^1/2	24.821

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)