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	hartrees
Energy at 0K	-2837.174857
Energy at 298.15K	-2837.175612
HF Energy	-2837.174857
Nuclear repulsion energy	1015.698158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	963	927	0.00
2	A_1g	436	420	0.00
3	A_1g	229	220	0.00
4	A_1u	88	84	0.00
5	A_2u	684	659	71.96
6	A_2u	385	371	0.30
7	E_g	846	815	0.00
7	E_g	846	815	0.00
8	E_g	343	330	0.00
8	E_g	343	330	0.00
9	E_g	229	221	0.00
9	E_g	229	221	0.00
10	E_u	768	739	265.93
10	E_u	768	739	265.92
11	E_u	287	277	0.19
11	E_u	287	277	0.19
12	E_u	169	163	0.33
12	E_u	169	163	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.673	1.395
Cl4	-1.449	-0.837	1.395
Cl5	1.449	-0.837	1.395
Cl6	0.000	-1.673	-1.395
Cl7	-1.449	0.837	-1.395
Cl8	1.449	0.837	-1.395

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5858	1.7782	1.7782	1.7782	2.7543	2.7543	2.7543
C2	1.5858		2.7543	2.7543	2.7543	1.7782	1.7782	1.7782
Cl3	1.7782	2.7543		2.8981	2.8981	4.3569	3.2532	3.2532
Cl4	1.7782	2.7543	2.8981		2.8981	3.2532	3.2532	4.3569
Cl5	1.7782	2.7543	2.8981	2.8981		3.2532	4.3569	3.2532
Cl6	2.7543	1.7782	4.3569	3.2532	3.2532		2.8981	2.8981
Cl7	2.7543	1.7782	3.2532	3.2532	4.3569	2.8981		2.8981
Cl8	2.7543	1.7782	3.2532	4.3569	3.2532	2.8981	2.8981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.789	C1	C2	Cl7	109.789
C1	C2	Cl8	109.789	C2	C1	Cl3	109.789
C2	C1	Cl4	109.789	C2	C1	Cl5	109.789
Cl3	C1	Cl4	109.152	Cl3	C1	Cl5	109.152
Cl4	C1	Cl5	109.152	Cl6	C2	Cl7	109.152
Cl6	C2	Cl8	109.152	Cl7	C2	Cl8	109.152

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3PW91/6-311G*

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	-0.363
2	C	-0.363
3	Cl	0.121
4	Cl	0.121
5	Cl	0.121
6	Cl	0.121
7	Cl	0.121
8	Cl	0.121

<r²>	545.622
(<r²>)^1/2	23.359

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)