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	hartrees
Energy at 0K	-2836.054819
Energy at 298.15K
HF Energy	-2836.054819
Nuclear repulsion energy	1007.381119

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	906	894	0.00	5.61	0.01	0.01
2	A_1g	421	415	0.00	28.01	0.03	0.07
3	A_1g	217	214	0.00	2.07	0.65	0.79
4	A_1u	82	81	0.00	0.00	0.00	0.00
5	A_2u	656	647	81.57	0.00	0.00	0.00
6	A_2u	372	366	0.80	0.00	0.00	0.00
7	E_g	796	786	0.00	7.66	0.75	0.86
7	E_g	796	786	0.00	7.66	0.75	0.86
8	E_g	327	323	0.00	9.39	0.75	0.86
8	E_g	327	323	0.00	9.39	0.75	0.86
9	E_g	218	215	0.00	4.76	0.75	0.86
9	E_g	218	215	0.00	4.76	0.75	0.86
10	E_u	728	718	285.13	0.00	0.00	0.00
10	E_u	728	718	285.12	0.00	0.00	0.00
11	E_u	274	270	0.01	0.00	0.00	0.00
11	E_u	274	270	0.01	0.00	0.00	0.00
12	E_u	160	157	0.33	0.00	0.00	0.00
12	E_u	160	157	0.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
C2	0.000	0.000	-0.802
Cl3	0.000	1.689	1.403
Cl4	-1.463	-0.845	1.403
Cl5	1.463	-0.845	1.403
Cl6	0.000	-1.689	-1.403
Cl7	-1.463	0.845	-1.403
Cl8	1.463	0.845	-1.403

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6031	1.7931	1.7931	1.7931	2.7772	2.7772	2.7772
C2	1.6031		2.7772	2.7772	2.7772	1.7931	1.7931	1.7931
Cl3	1.7931	2.7772		2.9260	2.9260	4.3915	3.2748	3.2748
Cl4	1.7931	2.7772	2.9260		2.9260	3.2748	3.2748	4.3915
Cl5	1.7931	2.7772	2.9260	2.9260		3.2748	4.3915	3.2748
Cl6	2.7772	1.7931	4.3915	3.2748	3.2748		2.9260	2.9260
Cl7	2.7772	1.7931	3.2748	3.2748	4.3915	2.9260		2.9260
Cl8	2.7772	1.7931	3.2748	4.3915	3.2748	2.9260	2.9260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.587	C1	C2	Cl7	109.587
C1	C2	Cl8	109.587	C2	C1	Cl3	109.587
C2	C1	Cl4	109.587	C2	C1	Cl5	109.587
Cl3	C1	Cl4	109.355	Cl3	C1	Cl5	109.355
Cl4	C1	Cl5	109.355	Cl6	C2	Cl7	109.355
Cl6	C2	Cl8	109.355	Cl7	C2	Cl8	109.355

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBE/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	-0.327
2	C	-0.327
3	Cl	0.109
4	Cl	0.109
5	Cl	0.109
6	Cl	0.109
7	Cl	0.109
8	Cl	0.109

<r²>	552.593
(<r²>)^1/2	23.507

All results from a given calculation for C2Cl6 (hexachloroethane)

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

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)