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	hartrees
Energy at 0K	-2836.388180
Energy at 298.15K
HF Energy	-2836.388180
Nuclear repulsion energy	1018.134810

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	983	939	0.00	3.91	0.08	0.15
2	A_1g	445	425	0.00	23.40	0.04	0.08
3	A_1g	228	218	0.00	1.75	0.66	0.80
4	A_1u	86	82	0.00	0.00	0.00	0.00
5	A_2u	698	666	71.17	0.00	0.00	0.00
6	A_2u	390	372	1.19	0.00	0.00	0.00
7	E_g	870	830	0.00	9.05	0.75	0.86
7	E_g	870	830	0.00	9.05	0.75	0.86
8	E_g	348	332	0.00	8.46	0.75	0.86
8	E_g	348	332	0.00	8.46	0.75	0.86
9	E_g	229	218	0.00	4.28	0.75	0.86
9	E_g	229	218	0.00	4.27	0.75	0.86
10	E_u	795	759	250.80	0.00	0.00	0.00
10	E_u	795	759	250.80	0.00	0.00	0.00
11	E_u	287	274	0.02	0.00	0.00	0.00
11	E_u	287	274	0.02	0.00	0.00	0.00
12	E_u	168	160	0.30	0.00	0.00	0.00
12	E_u	168	160	0.30	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	1.671	1.389
Cl4	-1.447	-0.835	1.389
Cl5	1.447	-0.835	1.389
Cl6	0.000	-1.671	-1.389
Cl7	-1.447	0.835	-1.389
Cl8	1.447	0.835	-1.389

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5868	1.7737	1.7737	1.7737	2.7486	2.7486	2.7486
C2	1.5868		2.7486	2.7486	2.7486	1.7737	1.7737	1.7737
Cl3	1.7737	2.7486		2.8938	2.8938	4.3455	3.2419	3.2419
Cl4	1.7737	2.7486	2.8938		2.8938	3.2419	3.2419	4.3455
Cl5	1.7737	2.7486	2.8938	2.8938		3.2419	4.3455	3.2419
Cl6	2.7486	1.7737	4.3455	3.2419	3.2419		2.8938	2.8938
Cl7	2.7486	1.7737	3.2419	3.2419	4.3455	2.8938		2.8938
Cl8	2.7486	1.7737	3.2419	4.3455	3.2419	2.8938	2.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.623	C1	C2	Cl7	109.623
C1	C2	Cl8	109.623	C2	C1	Cl3	109.623
C2	C1	Cl4	109.623	C2	C1	Cl5	109.623
Cl3	C1	Cl4	109.319	Cl3	C1	Cl5	109.319
Cl4	C1	Cl5	109.319	Cl6	C2	Cl7	109.319
Cl6	C2	Cl8	109.319	Cl7	C2	Cl8	109.319

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HSEh1PBE/6-31G**

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	-0.337
2	C	-0.337
3	Cl	0.112
4	Cl	0.112
5	Cl	0.112
6	Cl	0.112
7	Cl	0.112
8	Cl	0.112

<r²>	542.284
(<r²>)^1/2	23.287

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)