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	hartrees
Energy at 0K	-2836.277398
Energy at 298.15K	-2836.278195
HF Energy	-2836.277398
Nuclear repulsion energy	1018.612876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	987	938	0.00
2	A_1g	447	425	0.00
3	A_1g	228	217	0.00
4	A_1u	87	83	0.00
5	A_2u	700	665	70.28
6	A_2u	391	371	1.21
7	E_g	873	830	0.00
7	E_g	873	830	0.00
8	E_g	349	332	0.00
8	E_g	349	332	0.00
9	E_g	229	218	0.00
9	E_g	229	218	0.00
10	E_u	799	759	248.77
10	E_u	799	759	248.84
11	E_u	288	273	0.02
11	E_u	288	273	0.02
12	E_u	169	160	0.29
12	E_u	169	160	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.670	1.389
Cl4	-1.446	-0.835	1.389
Cl5	1.446	-0.835	1.389
Cl6	0.000	-1.670	-1.389
Cl7	-1.446	0.835	-1.389
Cl8	1.446	0.835	-1.389

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5871	1.7726	1.7726	1.7726	2.7478	2.7478	2.7478
C2	1.5871		2.7478	2.7478	2.7478	1.7726	1.7726	1.7726
Cl3	1.7726	2.7478		2.8921	2.8921	4.3435	3.2407	3.2407
Cl4	1.7726	2.7478	2.8921		2.8921	3.2407	3.2407	4.3435
Cl5	1.7726	2.7478	2.8921	2.8921		3.2407	4.3435	3.2407
Cl6	2.7478	1.7726	4.3435	3.2407	3.2407		2.8921	2.8921
Cl7	2.7478	1.7726	3.2407	3.2407	4.3435	2.8921		2.8921
Cl8	2.7478	1.7726	3.2407	4.3435	3.2407	2.8921	2.8921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.619	C1	C2	Cl7	109.619
C1	C2	Cl8	109.619	C2	C1	Cl3	109.619
C2	C1	Cl4	109.619	C2	C1	Cl5	109.619
Cl3	C1	Cl4	109.323	Cl3	C1	Cl5	109.323
Cl4	C1	Cl5	109.323	Cl6	C2	Cl7	109.323
Cl6	C2	Cl8	109.323	Cl7	C2	Cl8	109.323

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBE1PBE/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	-0.347
2	C	-0.347
3	Cl	0.116
4	Cl	0.116
5	Cl	0.116
6	Cl	0.116
7	Cl	0.116
8	Cl	0.116

<r²>	541.851
(<r²>)^1/2	23.278

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)