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	hartrees
Energy at 0K	-2836.531484
Energy at 298.15K
HF Energy	-2836.531484
Nuclear repulsion energy	1017.524267

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	996	958	0.00	3.66	0.02	0.04
2	A_1g	443	426	0.00	22.78	0.04	0.07
3	A_1g	225	217	0.00	2.04	0.63	0.77
4	A_1u	85	82	0.00	0.00	0.00	0.00
5	A_2u	693	667	68.75	0.00	0.00	0.00
6	A_2u	385	370	0.82	0.00	0.00	0.00
7	E_g	863	830	0.00	8.53	0.75	0.86
7	E_g	863	830	0.00	8.53	0.75	0.86
8	E_g	345	332	0.00	8.14	0.75	0.86
8	E_g	345	332	0.00	8.14	0.75	0.86
9	E_g	227	218	0.00	4.98	0.75	0.86
9	E_g	227	218	0.00	4.98	0.75	0.86
10	E_u	795	764	250.06	0.00	0.00	0.00
10	E_u	795	764	250.06	0.00	0.00	0.00
11	E_u	282	272	0.00	0.00	0.00	0.00
11	E_u	282	272	0.00	0.00	0.00	0.00
12	E_u	167	160	0.29	0.00	0.00	0.00
12	E_u	167	160	0.29	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.673	1.389
Cl4	-1.449	-0.836	1.389
Cl5	1.449	-0.836	1.389
Cl6	0.000	-1.673	-1.389
Cl7	-1.449	0.836	-1.389
Cl8	1.449	0.836	-1.389

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5824	1.7761	1.7761	1.7761	2.7476	2.7476	2.7476
C2	1.5824		2.7476	2.7476	2.7476	1.7761	1.7761	1.7761
Cl3	1.7761	2.7476		2.8972	2.8972	4.3479	3.2420	3.2420
Cl4	1.7761	2.7476	2.8972		2.8972	3.2420	3.2420	4.3479
Cl5	1.7761	2.7476	2.8972	2.8972		3.2420	4.3479	3.2420
Cl6	2.7476	1.7761	4.3479	3.2420	3.2420		2.8972	2.8972
Cl7	2.7476	1.7761	3.2420	3.2420	4.3479	2.8972		2.8972
Cl8	2.7476	1.7761	3.2420	4.3479	3.2420	2.8972	2.8972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.653	C1	C2	Cl7	109.653
C1	C2	Cl8	109.653	C2	C1	Cl3	109.653
C2	C1	Cl4	109.653	C2	C1	Cl5	109.653
Cl3	C1	Cl4	109.289	Cl3	C1	Cl5	109.289
Cl4	C1	Cl5	109.289	Cl6	C2	Cl7	109.289
Cl6	C2	Cl8	109.289	Cl7	C2	Cl8	109.289

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.242
2	C	-0.242
3	Cl	0.081
4	Cl	0.081
5	Cl	0.081
6	Cl	0.081
7	Cl	0.081
8	Cl	0.081

<r²>	542.370
(<r²>)^1/2	23.289

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)