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	hartrees
Energy at 0K	-2805.600303
Energy at 298.15K
HF Energy	-2805.600303
Nuclear repulsion energy	990.942878

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	1077	951	0.00	11.87	0.03	0.05
2	A_1g	451	398	0.00	22.96	0.03	0.06
3	A_1g	205	181	0.00	2.72	0.60	0.75
4	A_1u	71	62	0.00	0.00	0.00	0.00
5	A_2u	718	634	101.13	0.00	0.00	0.00
6	A_2u	372	328	10.76	0.00	0.00	0.00
7	E_g	977	863	0.00	10.45	0.75	0.86
7	E_g	977	863	0.00	10.45	0.75	0.86
8	E_g	343	303	0.00	8.29	0.75	0.86
8	E_g	343	303	0.00	8.29	0.75	0.86
9	E_g	207	183	0.00	5.00	0.75	0.86
9	E_g	207	183	0.00	5.00	0.75	0.86
10	E_u	912	806	213.67	0.00	0.00	0.00
10	E_u	912	806	213.68	0.00	0.00	0.00
11	E_u	262	231	2.80	0.00	0.00	0.00
11	E_u	262	231	2.80	0.00	0.00	0.00
12	E_u	147	130	0.53	0.00	0.00	0.00
12	E_u	147	130	0.53	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
C2	0.000	0.000	-0.806
Cl3	0.000	1.729	1.407
Cl4	-1.498	-0.865	1.407
Cl5	1.498	-0.865	1.407
Cl6	0.000	-1.729	-1.407
Cl7	-1.498	0.865	-1.407
Cl8	1.498	0.865	-1.407

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6128	1.8309	1.8309	1.8309	2.8092	2.8092	2.8092
C2	1.6128		2.8092	2.8092	2.8092	1.8309	1.8309	1.8309
Cl3	1.8309	2.8092		2.9956	2.9956	4.4594	3.3035	3.3035
Cl4	1.8309	2.8092	2.9956		2.9956	3.3035	3.3035	4.4594
Cl5	1.8309	2.8092	2.9956	2.9956		3.3035	4.4594	3.3035
Cl6	2.8092	1.8309	4.4594	3.3035	3.3035		2.9956	2.9956
Cl7	2.8092	1.8309	3.3035	3.3035	4.4594	2.9956		2.9956
Cl8	2.8092	1.8309	3.3035	4.4594	3.3035	2.9956	2.9956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.158	C1	C2	Cl7	109.158
C1	C2	Cl8	109.158	C2	C1	Cl3	109.158
C2	C1	Cl4	109.158	C2	C1	Cl5	109.158
Cl3	C1	Cl4	109.782	Cl3	C1	Cl5	109.782
Cl4	C1	Cl5	109.782	Cl6	C2	Cl7	109.782
Cl6	C2	Cl8	109.782	Cl7	C2	Cl8	109.782

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HSEh1PBE/STO-3G

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	0.107
2	C	0.107
3	Cl	-0.036
4	Cl	-0.036
5	Cl	-0.036
6	Cl	-0.036
7	Cl	-0.036
8	Cl	-0.036

<r²>	566.844
(<r²>)^1/2	23.808

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)