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	hartrees
Energy at 0K	-2837.615975
Energy at 298.15K
HF Energy	-2837.615975
Nuclear repulsion energy	1016.295269

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	952	919	0.00	5.11	0.21	0.34
2	A_1g	425	411	0.00	32.16	0.01	0.03
3	A_1g	213	205	0.00	1.37	0.32	0.48
4	A_1u	80	78	0.00	0.00	0.00	0.00
5	A_2u	667	644	58.15	0.00	0.00	0.00
6	A_2u	368	356	0.63	0.00	0.00	0.00
7	E_g	811	783	0.00	13.07	0.75	0.86
7	E_g	811	783	0.00	13.24	0.75	0.86
8	E_g	331	319	0.00	6.11	0.75	0.86
8	E_g	331	319	0.00	6.10	0.75	0.86
9	E_g	215	207	0.00	2.48	0.75	0.86
9	E_g	215	207	0.00	2.49	0.75	0.86
10	E_u	747	721	220.80	0.00	0.00	0.00
10	E_u	747	721	220.82	0.00	0.00	0.00
11	E_u	267	258	0.04	0.00	0.00	0.00
11	E_u	267	258	0.04	0.00	0.00	0.00
12	E_u	156	150	0.07	0.00	0.00	0.00
12	E_u	156	150	0.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
Cl3	0.000	1.676	1.388
Cl4	-1.451	-0.838	1.388
Cl5	1.451	-0.838	1.388
Cl6	0.000	-1.676	-1.388
Cl7	-1.451	0.838	-1.388
Cl8	1.451	0.838	-1.388

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5796	1.7796	1.7796	1.7796	2.7483	2.7483	2.7483
C2	1.5796		2.7483	2.7483	2.7483	1.7796	1.7796	1.7796
Cl3	1.7796	2.7483		2.9028	2.9028	4.3527	3.2434	3.2434
Cl4	1.7796	2.7483	2.9028		2.9028	3.2434	3.2434	4.3527
Cl5	1.7796	2.7483	2.9028	2.9028		3.2434	4.3527	3.2434
Cl6	2.7483	1.7796	4.3527	3.2434	3.2434		2.9028	2.9028
Cl7	2.7483	1.7796	3.2434	3.2434	4.3527	2.9028		2.9028
Cl8	2.7483	1.7796	3.2434	4.3527	3.2434	2.9028	2.9028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.656	C1	C2	Cl7	109.656
C1	C2	Cl8	109.656	C2	C1	Cl3	109.656
C2	C1	Cl4	109.656	C2	C1	Cl5	109.656
Cl3	C1	Cl4	109.286	Cl3	C1	Cl5	109.286
Cl4	C1	Cl5	109.286	Cl6	C2	Cl7	109.286
Cl6	C2	Cl8	109.286	Cl7	C2	Cl8	109.286

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: TPSSh/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	0.875
2	C	0.875
3	Cl	-0.292
4	Cl	-0.292
5	Cl	-0.292
6	Cl	-0.292
7	Cl	-0.292
8	Cl	-0.292

	x	y	z
x	16.414	0.000	0.000
y	0.000	16.415	-0.001
z	0.000	-0.001	15.416

<r²>	543.588
(<r²>)^1/2	23.315

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)