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	hartrees
Energy at 0K	-2836.309780
Energy at 298.15K
HF Energy	-2836.309780
Nuclear repulsion energy	1022.593766

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	953	0.00	3.41	0.19	0.32
2	A_1g	447	428	0.00	22.56	0.03	0.05
3	A_1g	223	213	0.00	1.13	0.55	0.71
4	A_1u	83	80	0.00	0.00	0.00	0.00
5	A_2u	701	670	57.77	0.00	0.00	0.00
6	A_2u	385	369	1.06	0.00	0.00	0.00
7	E_g	872	835	0.00	8.82	0.75	0.86
7	E_g	872	835	0.00	8.83	0.75	0.86
8	E_g	347	332	0.00	5.90	0.75	0.86
8	E_g	347	332	0.00	5.90	0.75	0.86
9	E_g	224	215	0.00	2.91	0.75	0.86
9	E_g	224	215	0.00	2.91	0.75	0.86
10	E_u	807	772	217.28	0.00	0.00	0.00
10	E_u	807	772	217.27	0.00	0.00	0.00
11	E_u	280	268	0.00	0.00	0.00	0.00
11	E_u	280	268	0.00	0.00	0.00	0.00
12	E_u	164	157	0.11	0.00	0.00	0.00
12	E_u	164	157	0.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
Cl3	0.000	1.662	1.385
Cl4	-1.440	-0.831	1.385
Cl5	1.440	-0.831	1.385
Cl6	0.000	-1.662	-1.385
Cl7	-1.440	0.831	-1.385
Cl8	1.440	0.831	-1.385

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5808	1.7654	1.7654	1.7654	2.7376	2.7376	2.7376
C2	1.5808		2.7376	2.7376	2.7376	1.7654	1.7654	1.7654
Cl3	1.7654	2.7376		2.8794	2.8794	4.3270	3.2299	3.2299
Cl4	1.7654	2.7376	2.8794		2.8794	3.2299	3.2299	4.3270
Cl5	1.7654	2.7376	2.8794	2.8794		3.2299	4.3270	3.2299
Cl6	2.7376	1.7654	4.3270	3.2299	3.2299		2.8794	2.8794
Cl7	2.7376	1.7654	3.2299	3.2299	4.3270	2.8794		2.8794
Cl8	2.7376	1.7654	3.2299	4.3270	3.2299	2.8794	2.8794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.669	C1	C2	Cl7	109.669
C1	C2	Cl8	109.669	C2	C1	Cl3	109.669
C2	C1	Cl4	109.669	C2	C1	Cl5	109.669
Cl3	C1	Cl4	109.272	Cl3	C1	Cl5	109.272
Cl4	C1	Cl5	109.272	Cl6	C2	Cl7	109.272
Cl6	C2	Cl8	109.272	Cl7	C2	Cl8	109.272

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBE1PBE/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	0.053
2	C	0.053
3	Cl	-0.018
4	Cl	-0.018
5	Cl	-0.018
6	Cl	-0.018
7	Cl	-0.018
8	Cl	-0.018

<r²>	537.586
(<r²>)^1/2	23.186

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)