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	hartrees
Energy at 0K	-1549.630526
Energy at 298.15K
HF Energy	-1549.630526
Nuclear repulsion energy	561.122070

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	724	724	114.41	15.07	0.31	0.48
2	A₁	361	361	0.01	14.02	0.01	0.02
3	A₁	208	208	0.02	9.51	0.18	0.30
4	A₁	109	109	0.06	3.36	0.58	0.73
5	A₂	154	154	0.00	2.40	0.75	0.86
6	B₁	637	637	99.40	16.71	0.75	0.86
7	B₁	193	193	0.00	4.58	0.75	0.86
8	B₂	763	763	102.38	1.23	0.75	0.86
9	B₂	228	228	0.35	3.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.670
Cl2	0.000	1.439	1.686
Cl3	0.000	-1.439	1.686
I4	1.770	0.000	-0.579
I5	-1.770	0.000	-0.579

	C1	Cl2	Cl3	I4	I5
C1		1.7611	1.7611	2.1658	2.1658
Cl2	1.7611		2.8777	3.2137	3.2137
Cl3	1.7611	2.8777		3.2137	3.2137
I4	2.1658	3.2137	3.2137		3.5390
I5	2.1658	3.2137	3.2137	3.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.580	Cl2	C1	I4	109.417
Cl2	C1	I5	109.417	Cl3	C1	I4	109.417
Cl3	C1	I5	109.417	I4	C1	I5	109.579

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: PBE1PBE/cc-pVTZ-PP

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	-0.245
2	Cl	-0.002
3	Cl	-0.002
4	I	0.124
5	I	0.124

	x	y	z	Total
	0.000	0.000	-0.415	0.415
CHELPG
AIM
ESP

<r²>	394.567
(<r²>)^1/2	19.864

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: PBE1PBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)