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	hartrees
Energy at 0K	-2836.995822
Energy at 298.15K
HF Energy	-2836.995822
Nuclear repulsion energy	1014.704458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	965	923	0.00
2	A_1g	438	420	0.00
3	A_1g	225	215	0.00
4	A_1u	85	81	0.00
5	A_2u	688	658	73.11
6	A_2u	385	369	1.07
7	E_g	853	816	0.00
7	E_g	853	816	0.00
8	E_g	343	328	0.00
8	E_g	343	328	0.00
9	E_g	226	216	0.00
9	E_g	226	216	0.00
10	E_u	778	744	256.15
10	E_u	778	744	256.14
11	E_u	284	272	0.01
11	E_u	284	272	0.01
12	E_u	166	159	0.30
12	E_u	166	159	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
Cl3	0.000	1.676	1.395
Cl4	-1.451	-0.838	1.395
Cl5	1.451	-0.838	1.395
Cl6	0.000	-1.676	-1.395
Cl7	-1.451	0.838	-1.395
Cl8	1.451	0.838	-1.395

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5910	1.7796	1.7796	1.7796	2.7579	2.7579	2.7579
C2	1.5910		2.7579	2.7579	2.7579	1.7796	1.7796	1.7796
Cl3	1.7796	2.7579		2.9022	2.9022	4.3606	3.2546	3.2546
Cl4	1.7796	2.7579	2.9022		2.9022	3.2546	3.2546	4.3606
Cl5	1.7796	2.7579	2.9022	2.9022		3.2546	4.3606	3.2546
Cl6	2.7579	1.7796	4.3606	3.2546	3.2546		2.9022	2.9022
Cl7	2.7579	1.7796	3.2546	3.2546	4.3606	2.9022		2.9022
Cl8	2.7579	1.7796	3.2546	4.3606	3.2546	2.9022	2.9022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.687	C1	C2	Cl7	109.687
C1	C2	Cl8	109.687	C2	C1	Cl3	109.687
C2	C1	Cl4	109.687	C2	C1	Cl5	109.687
Cl3	C1	Cl4	109.255	Cl3	C1	Cl5	109.255
Cl4	C1	Cl5	109.255	Cl6	C2	Cl7	109.255
Cl6	C2	Cl8	109.255	Cl7	C2	Cl8	109.255

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3PW91/6-31G*

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	-0.328
2	C	-0.328
3	Cl	0.109
4	Cl	0.109
5	Cl	0.109
6	Cl	0.109
7	Cl	0.109
8	Cl	0.109

<r²>	545.574
(<r²>)^1/2	23.358

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)