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	hartrees
Energy at 0K	-98.860268
Energy at 298.15K	-98.861226
HF Energy	-98.860268
Nuclear repulsion energy	202.031295

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	1117	1019	0.00	28.21	0.02	0.03
2	A_1g	434	396	0.00	47.32	0.05	0.10
3	A_1g	230	210	0.00	3.87	0.57	0.72
4	A_1u	89	81	0.00	0.00	0.00	0.00
5	A_2u	701	639	70.21	0.00	0.20	0.00
6	A_2u	384	351	2.70	0.00	0.00	0.00
7	E_g	916	836	0.00	55.03	0.75	0.86
7	E_g	916	836	0.00	55.03	0.75	0.86
8	E_g	356	324	0.00	18.98	0.75	0.86
8	E_g	356	324	0.00	18.98	0.75	0.86
9	E_g	233	212	0.00	8.38	0.75	0.86
9	E_g	233	212	0.00	8.38	0.75	0.86
10	E_u	820	748	165.81	0.00	0.34	0.51
10	E_u	820	748	165.81	0.00	0.00	0.00
11	E_u	289	264	0.78	0.00	0.00	0.00
11	E_u	289	264	0.78	0.00	0.00	0.00
12	E_u	172	157	0.46	0.00	0.00	0.00
12	E_u	172	157	0.46	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
Cl3	0.000	1.717	1.428
Cl4	-1.487	-0.859	1.428
Cl5	1.487	-0.859	1.428
Cl6	0.000	-1.717	-1.428
Cl7	-1.487	0.859	-1.428
Cl8	1.487	0.859	-1.428

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5705	1.8335	1.8335	1.8335	2.8012	2.8012	2.8012
C2	1.5705		2.8012	2.8012	2.8012	1.8335	1.8335	1.8335
Cl3	1.8335	2.8012		2.9742	2.9742	4.4665	3.3322	3.3322
Cl4	1.8335	2.8012	2.9742		2.9742	3.3322	3.3322	4.4665
Cl5	1.8335	2.8012	2.9742	2.9742		3.3322	4.4665	3.3322
Cl6	2.8012	1.8335	4.4665	3.3322	3.3322		2.9742	2.9742
Cl7	2.8012	1.8335	3.3322	3.3322	4.4665	2.9742		2.9742
Cl8	2.8012	1.8335	3.3322	4.4665	3.3322	2.9742	2.9742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.518	C1	C2	Cl7	110.518
C1	C2	Cl8	110.518	C2	C1	Cl3	110.518
C2	C1	Cl4	110.518	C2	C1	Cl5	110.518
Cl3	C1	Cl4	108.405	Cl3	C1	Cl5	108.405
Cl4	C1	Cl5	108.405	Cl6	C2	Cl7	108.405
Cl6	C2	Cl8	108.405	Cl7	C2	Cl8	108.405

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HF/CEP-121G

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	-0.606
2	C	-0.606
3	Cl	0.202
4	Cl	0.202
5	Cl	0.202
6	Cl	0.202
7	Cl	0.202
8	Cl	0.202

<r²>	267.642
(<r²>)^1/2	16.360

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)