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	hartrees
Energy at 0K	-2805.076706
Energy at 298.15K	-2805.076569
HF Energy	-2805.076706
Nuclear repulsion energy	980.306430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	989	903	0.00
2	A_1g	427	390	0.00
3	A_1g	196	179	0.00
4	A_1u	67	61	0.00
5	A_2u	676	618	113.00
6	A_2u	355	325	8.69
7	E_g	905	827	0.00
7	E_g	905	827	0.00
8	E_g	324	296	0.00
8	E_g	324	296	0.00
9	E_g	196	180	0.00
9	E_g	196	180	0.00
10	E_u	849	776	248.90
10	E_u	849	776	248.91
11	E_u	250	229	1.95
11	E_u	250	229	1.95
12	E_u	139	127	0.52
12	E_u	139	127	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.816
C2	0.000	0.000	-0.816
Cl3	0.000	1.749	1.421
Cl4	-1.515	-0.875	1.421
Cl5	1.515	-0.875	1.421
Cl6	0.000	-1.749	-1.421
Cl7	-1.515	0.875	-1.421
Cl8	1.515	0.875	-1.421

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6317	1.8510	1.8510	1.8510	2.8395	2.8395	2.8395
C2	1.6317		2.8395	2.8395	2.8395	1.8510	1.8510	1.8510
Cl3	1.8510	2.8395		3.0300	3.0300	4.5073	3.3369	3.3369
Cl4	1.8510	2.8395	3.0300		3.0300	3.3369	3.3369	4.5073
Cl5	1.8510	2.8395	3.0300	3.0300		3.3369	4.5073	3.3369
Cl6	2.8395	1.8510	4.5073	3.3369	3.3369		3.0300	3.0300
Cl7	2.8395	1.8510	3.3369	3.3369	4.5073	3.0300		3.0300
Cl8	2.8395	1.8510	3.3369	4.5073	3.3369	3.0300	3.0300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.076	C1	C2	Cl7	109.076
C1	C2	Cl8	109.076	C2	C1	Cl3	109.076
C2	C1	Cl4	109.076	C2	C1	Cl5	109.076
Cl3	C1	Cl4	109.863	Cl3	C1	Cl5	109.863
Cl4	C1	Cl5	109.863	Cl6	C2	Cl7	109.863
Cl6	C2	Cl8	109.863	Cl7	C2	Cl8	109.863

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBE/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	0.098
2	C	0.098
3	Cl	-0.033
4	Cl	-0.033
5	Cl	-0.033
6	Cl	-0.033
7	Cl	-0.033
8	Cl	-0.033

<r²>	577.634
(<r²>)^1/2	24.034

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)