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	hartrees
Energy at 0K	-2837.638099
Energy at 298.15K
HF Energy	-2837.638099
Nuclear repulsion energy	1009.848019

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	893	881	0.00	4.10	0.08	0.14
2	A_1g	410	404	0.00	28.13	0.02	0.04
3	A_1g	217	214	0.00	1.62	0.54	0.70
4	A_1u	82	81	0.00	0.00	0.00	0.00
5	A_2u	648	639	71.27	0.00	0.00	0.00
6	A_2u	365	360	0.22	0.00	0.00	0.00
7	E_g	770	759	0.00	10.69	0.75	0.86
7	E_g	770	759	0.00	10.70	0.75	0.86
8	E_g	319	314	0.00	8.58	0.75	0.86
8	E_g	319	314	0.00	8.58	0.75	0.86
9	E_g	217	214	0.00	3.94	0.75	0.86
9	E_g	217	214	0.00	3.94	0.75	0.86
10	E_u	697	687	257.24	0.00	0.00	0.00
10	E_u	697	687	257.22	0.00	0.00	0.00
11	E_u	270	266	0.25	0.00	0.00	0.00
11	E_u	270	266	0.25	0.00	0.00	0.00
12	E_u	160	158	0.18	0.00	0.00	0.00
12	E_u	160	158	0.18	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
Cl3	0.000	1.684	1.402
Cl4	-1.458	-0.842	1.402
Cl5	1.458	-0.842	1.402
Cl6	0.000	-1.684	-1.402
Cl7	-1.458	0.842	-1.402
Cl8	1.458	0.842	-1.402

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5943	1.7889	1.7889	1.7889	2.7696	2.7696	2.7696
C2	1.5943		2.7696	2.7696	2.7696	1.7889	1.7889	1.7889
Cl3	1.7889	2.7696		2.9160	2.9160	4.3818	3.2707	3.2707
Cl4	1.7889	2.7696	2.9160		2.9160	3.2707	3.2707	4.3818
Cl5	1.7889	2.7696	2.9160	2.9160		3.2707	4.3818	3.2707
Cl6	2.7696	1.7889	4.3818	3.2707	3.2707		2.9160	2.9160
Cl7	2.7696	1.7889	3.2707	3.2707	4.3818	2.9160		2.9160
Cl8	2.7696	1.7889	3.2707	4.3818	3.2707	2.9160	2.9160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.763	C1	C2	Cl7	109.763
C1	C2	Cl8	109.763	C2	C1	Cl3	109.763
C2	C1	Cl4	109.763	C2	C1	Cl5	109.763
Cl3	C1	Cl4	109.177	Cl3	C1	Cl5	109.177
Cl4	C1	Cl5	109.177	Cl6	C2	Cl7	109.177
Cl6	C2	Cl8	109.177	Cl7	C2	Cl8	109.177

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B97D3/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	0.055
2	C	0.055
3	Cl	-0.018
4	Cl	-0.018
5	Cl	-0.018
6	Cl	-0.018
7	Cl	-0.018
8	Cl	-0.018

<r²>	549.969
(<r²>)^1/2	23.451

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)