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	hartrees
Energy at 0K	-2836.588294
Energy at 298.15K
HF Energy	-2836.113476
Nuclear repulsion energy	1014.174178

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	969	969	0.00	3.16	0.20	0.33
2	A_1g	435	435	0.00	23.60	0.05	0.09
3	A_1g	230	230	0.00	2.16	0.64	0.78
4	A_1u	89	89	0.00	0.00	0.00	0.00
5	A_2u	687	687	63.59	0.00	0.00	0.00
6	A_2u	386	386	0.26	0.00	0.00	0.00
7	E_g	860	860	0.00	12.82	0.75	0.86
7	E_g	860	860	0.00	12.81	0.75	0.86
8	E_g	345	345	0.00	9.85	0.75	0.86
8	E_g	345	345	0.00	9.85	0.75	0.86
9	E_g	232	232	0.00	5.06	0.75	0.86
9	E_g	232	232	0.00	5.06	0.75	0.86
10	E_u	776	776	239.02	0.00	0.00	0.00
10	E_u	776	776	239.03	0.00	0.00	0.00
11	E_u	290	290	0.14	0.00	0.00	0.00
11	E_u	290	290	0.14	0.00	0.00	0.00
12	E_u	171	171	0.31	0.00	0.00	0.00
12	E_u	171	171	0.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.676	1.396
Cl4	-1.452	-0.838	1.396
Cl5	1.452	-0.838	1.396
Cl6	0.000	-1.676	-1.396
Cl7	-1.452	0.838	-1.396
Cl8	1.452	0.838	-1.396

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5851	1.7817	1.7817	1.7817	2.7570	2.7570	2.7570
C2	1.5851		2.7570	2.7570	2.7570	1.7817	1.7817	1.7817
Cl3	1.7817	2.7570		2.9033	2.9033	4.3633	3.2571	3.2571
Cl4	1.7817	2.7570	2.9033		2.9033	3.2571	3.2571	4.3633
Cl5	1.7817	2.7570	2.9033	2.9033		3.2571	4.3633	3.2571
Cl6	2.7570	1.7817	4.3633	3.2571	3.2571		2.9033	2.9033
Cl7	2.7570	1.7817	3.2571	3.2571	4.3633	2.9033		2.9033
Cl8	2.7570	1.7817	3.2571	4.3633	3.2571	2.9033	2.9033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.810	C1	C2	Cl7	109.810
C1	C2	Cl8	109.810	C2	C1	Cl3	109.810
C2	C1	Cl4	109.810	C2	C1	Cl5	109.810
Cl3	C1	Cl4	109.130	Cl3	C1	Cl5	109.130
Cl4	C1	Cl5	109.130	Cl6	C2	Cl7	109.130
Cl6	C2	Cl8	109.130	Cl7	C2	Cl8	109.130

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP=FULL/6-311G*

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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All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)