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	hartrees
Energy at 0K	-2836.317698
Energy at 298.15K
HF Energy	-2836.317698
Nuclear repulsion energy	1011.691189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	909	899	0.00	5.18	0.11	0.20
2	A_1g	418	413	0.00	33.92	0.01	0.02
3	A_1g	211	209	0.00	1.48	0.30	0.46
4	A_1u	77	77	0.00	0.00	0.00	0.00
5	A_2u	653	645	57.25	0.00	0.00	0.00
6	A_2u	364	360	0.38	0.00	0.00	0.00
7	E_g	783	774	0.00	11.90	0.75	0.86
7	E_g	783	774	0.00	11.92	0.75	0.86
8	E_g	322	319	0.00	6.15	0.75	0.86
8	E_g	322	319	0.00	6.14	0.75	0.86
9	E_g	212	209	0.00	2.59	0.75	0.86
9	E_g	212	209	0.00	2.60	0.75	0.86
10	E_u	718	710	228.76	0.00	0.00	0.00
10	E_u	718	710	228.77	0.00	0.00	0.00
11	E_u	265	262	0.13	0.00	0.00	0.00
11	E_u	265	262	0.13	0.00	0.00	0.00
12	E_u	155	153	0.08	0.00	0.00	0.00
12	E_u	155	153	0.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
Cl3	0.000	1.682	1.398
Cl4	-1.456	-0.841	1.398
Cl5	1.456	-0.841	1.398
Cl6	0.000	-1.682	-1.398
Cl7	-1.456	0.841	-1.398
Cl8	1.456	0.841	-1.398

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5900	1.7864	1.7864	1.7864	2.7633	2.7633	2.7633
C2	1.5900		2.7633	2.7633	2.7633	1.7864	1.7864	1.7864
Cl3	1.7864	2.7633		2.9126	2.9126	4.3733	3.2623	3.2623
Cl4	1.7864	2.7633	2.9126		2.9126	3.2623	3.2623	4.3733
Cl5	1.7864	2.7633	2.9126	2.9126		3.2623	4.3733	3.2623
Cl6	2.7633	1.7864	4.3733	3.2623	3.2623		2.9126	2.9126
Cl7	2.7633	1.7864	3.2623	3.2623	4.3733	2.9126		2.9126
Cl8	2.7633	1.7864	3.2623	4.3733	3.2623	2.9126	2.9126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.720	C1	C2	Cl7	109.720
C1	C2	Cl8	109.720	C2	C1	Cl3	109.720
C2	C1	Cl4	109.720	C2	C1	Cl5	109.720
Cl3	C1	Cl4	109.221	Cl3	C1	Cl5	109.221
Cl4	C1	Cl5	109.221	Cl6	C2	Cl7	109.221
Cl6	C2	Cl8	109.221	Cl7	C2	Cl8	109.221

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.717
2	C	0.717
3	Cl	-0.239
4	Cl	-0.239
5	Cl	-0.239
6	Cl	-0.239
7	Cl	-0.239
8	Cl	-0.239

	x	y	z
x	17.000	0.000	0.000
y	0.000	17.001	-0.000
z	0.000	-0.000	16.035

<r²>	548.542
(<r²>)^1/2	23.421

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)