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	hartrees
Energy at 0K	-2837.074962
Energy at 298.15K	-2837.074925
HF Energy	-2837.074962
Nuclear repulsion energy	969.759556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	923	916	0.00
2	A_1g	369	366	0.00
3	A_1g	205	203	0.00
4	A_1u	77	76	0.00
5	A_2u	596	591	88.60
6	A_2u	332	329	0.50
7	E_g	717	711	0.00
7	E_g	717	711	0.00
8	E_g	296	294	0.00
8	E_g	296	294	0.00
9	E_g	201	199	0.00
9	E_g	201	199	0.00
10	E_u	641	636	274.40
10	E_u	641	636	274.35
11	E_u	251	249	0.04
11	E_u	251	249	0.04
12	E_u	149	148	0.65
12	E_u	149	148	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
Cl3	0.000	1.762	1.448
Cl4	-1.526	-0.881	1.448
Cl5	1.526	-0.881	1.448
Cl6	0.000	-1.762	-1.448
Cl7	-1.526	0.881	-1.448
Cl8	1.526	0.881	-1.448

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5723	1.8827	1.8827	1.8827	2.8456	2.8456	2.8456
C2	1.5723		2.8456	2.8456	2.8456	1.8827	1.8827	1.8827
Cl3	1.8827	2.8456		3.0527	3.0527	4.5620	3.3901	3.3901
Cl4	1.8827	2.8456	3.0527		3.0527	3.3901	3.3901	4.5620
Cl5	1.8827	2.8456	3.0527	3.0527		3.3901	4.5620	3.3901
Cl6	2.8456	1.8827	4.5620	3.3901	3.3901		3.0527	3.0527
Cl7	2.8456	1.8827	3.3901	3.3901	4.5620	3.0527		3.0527
Cl8	2.8456	1.8827	3.3901	4.5620	3.3901	3.0527	3.0527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.582	C1	C2	Cl7	110.582
C1	C2	Cl8	110.582	C2	C1	Cl3	110.582
C2	C1	Cl4	110.582	C2	C1	Cl5	110.582
Cl3	C1	Cl4	108.338	Cl3	C1	Cl5	108.338
Cl4	C1	Cl5	108.338	Cl6	C2	Cl7	108.338
Cl6	C2	Cl8	108.338	Cl7	C2	Cl8	108.338

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/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	-0.449
2	C	-0.449
3	Cl	0.150
4	Cl	0.150
5	Cl	0.150
6	Cl	0.150
7	Cl	0.150
8	Cl	0.150

	x	y	z
x	13.757	0.000	0.000
y	0.000	13.757	-0.001
z	0.000	-0.001	10.334

<r²>	592.563
(<r²>)^1/2	24.343

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)