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	hartrees
Energy at 0K	-14653.904798
Energy at 298.15K
HF Energy	-14653.904798
Nuclear repulsion energy	1247.424216

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	781	691	161.40	7.23	0.33	0.50
2	A₁	352	311	1.12	12.73	0.01	0.02
3	A₁	209	185	0.36	7.13	0.35	0.51
4	A₁	118	105	0.00	4.55	0.68	0.81
5	A₂	157	139	0.00	3.63	0.75	0.86
6	B₁	720	637	160.88	4.09	0.75	0.86
7	B₁	200	177	1.13	5.46	0.75	0.86
8	B₂	803	711	151.72	5.43	0.75	0.86
9	B₂	237	210	0.71	5.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
Cl2	0.000	1.494	1.731
Cl3	0.000	-1.494	1.731
I4	1.823	0.000	-0.590
I5	-1.823	0.000	-0.590

	C1	Cl2	Cl3	I4	I5
C1		1.8689	1.8689	2.1815	2.1815
Cl2	1.8689		2.9883	3.3077	3.3077
Cl3	1.8689	2.9883		3.3077	3.3077
I4	2.1815	3.3077	3.3077		3.6467
I5	2.1815	3.3077	3.3077	3.6467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.163	Cl2	C1	I4	109.255
Cl2	C1	I5	109.255	Cl3	C1	I4	109.255
Cl3	C1	I5	109.255	I4	C1	I5	113.404

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3PW91/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	-0.088
2	Cl	-0.095
3	Cl	-0.095
4	I	0.139
5	I	0.139

	x	y	z	Total
	0.000	0.000	-1.561	1.561
CHELPG
AIM
ESP

<r²>	620.828
(<r²>)^1/2	24.916

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)