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	hartrees
Energy at 0K	-2836.083393
Energy at 298.15K
HF Energy	-2836.083393
Nuclear repulsion energy	1012.140256

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	917	908	0.00	4.25	0.05	0.09
2	A_1g	422	418	0.00	26.58	0.02	0.04
3	A_1g	213	210	0.00	1.40	0.55	0.71
4	A_1u	79	78	0.00	0.00	0.00	0.00
5	A_2u	659	652	66.01	0.00	0.00	0.00
6	A_2u	367	363	0.78	0.00	0.00	0.00
7	E_g	798	790	0.00	7.67	0.75	0.86
7	E_g	798	790	0.00	7.67	0.75	0.86
8	E_g	327	323	0.00	6.75	0.75	0.86
8	E_g	327	323	0.00	6.75	0.75	0.86
9	E_g	213	211	0.00	3.32	0.75	0.86
9	E_g	213	211	0.00	3.31	0.75	0.86
10	E_u	739	731	242.84	0.00	0.00	0.00
10	E_u	739	731	242.83	0.00	0.00	0.00
11	E_u	267	264	0.03	0.00	0.00	0.00
11	E_u	267	264	0.03	0.00	0.00	0.00
12	E_u	156	154	0.13	0.00	0.00	0.00
12	E_u	156	154	0.13	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
C2	0.000	0.000	-0.798
Cl3	0.000	1.680	1.398
Cl4	-1.455	-0.840	1.398
Cl5	1.455	-0.840	1.398
Cl6	0.000	-1.680	-1.398
Cl7	-1.455	0.840	-1.398
Cl8	1.455	0.840	-1.398

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5962	1.7841	1.7841	1.7841	2.7650	2.7650	2.7650
C2	1.5962		2.7650	2.7650	2.7650	1.7841	1.7841	1.7841
Cl3	1.7841	2.7650		2.9105	2.9105	4.3714	3.2616	3.2616
Cl4	1.7841	2.7650	2.9105		2.9105	3.2616	3.2616	4.3714
Cl5	1.7841	2.7650	2.9105	2.9105		3.2616	4.3714	3.2616
Cl6	2.7650	1.7841	4.3714	3.2616	3.2616		2.9105	2.9105
Cl7	2.7650	1.7841	3.2616	3.2616	4.3714	2.9105		2.9105
Cl8	2.7650	1.7841	3.2616	4.3714	3.2616	2.9105	2.9105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.636	C1	C2	Cl7	109.636
C1	C2	Cl8	109.636	C2	C1	Cl3	109.636
C2	C1	Cl4	109.636	C2	C1	Cl5	109.636
Cl3	C1	Cl4	109.306	Cl3	C1	Cl5	109.306
Cl4	C1	Cl5	109.305	Cl6	C2	Cl7	109.306
Cl6	C2	Cl8	109.306	Cl7	C2	Cl8	109.305

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.088
2	C	0.088
3	Cl	-0.029
4	Cl	-0.029
5	Cl	-0.029
6	Cl	-0.029
7	Cl	-0.029
8	Cl	-0.029

<r²>	547.519
(<r²>)^1/2	23.399

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)