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	hartrees
Energy at 0K	-2823.333097
Energy at 298.15K
HF Energy	-2823.333097
Nuclear repulsion energy	1016.237304

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	949	911	0.00	3.36	0.10	0.18
2	A_1g	435	418	0.00	25.76	0.05	0.09
3	A_1g	227	218	0.00	1.86	0.67	0.80
4	A_1u	85	81	0.00	0.00	0.00	0.00
5	A_2u	686	659	49.82	0.00	0.00	0.00
6	A_2u	383	368	0.57	0.00	0.00	0.00
7	E_g	834	801	0.00	9.40	0.75	0.86
7	E_g	834	801	0.00	9.40	0.75	0.86
8	E_g	347	333	0.00	9.29	0.75	0.86
8	E_g	347	333	0.00	9.29	0.75	0.86
9	E_g	228	219	0.00	4.96	0.75	0.86
9	E_g	228	219	0.00	4.96	0.75	0.86
10	E_u	771	740	219.02	0.00	0.00	0.00
10	E_u	771	740	219.03	0.00	0.00	0.00
11	E_u	282	271	0.09	0.00	0.00	0.00
11	E_u	282	271	0.09	0.00	0.00	0.00
12	E_u	168	161	0.55	0.00	0.00	0.00
12	E_u	168	161	0.55	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	1.680	1.382
Cl4	-1.455	-0.840	1.382
Cl5	1.455	-0.840	1.382
Cl6	0.000	-1.680	-1.382
Cl7	-1.455	0.840	-1.382
Cl8	1.455	0.840	-1.382

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5822	1.7810	1.7810	1.7810	2.7468	2.7468	2.7468
C2	1.5822		2.7468	2.7468	2.7468	1.7810	1.7810	1.7810
Cl3	1.7810	2.7468		2.9101	2.9101	4.3509	3.2345	3.2345
Cl4	1.7810	2.7468	2.9101		2.9101	3.2345	3.2345	4.3509
Cl5	1.7810	2.7468	2.9101	2.9101		3.2345	4.3509	3.2345
Cl6	2.7468	1.7810	4.3509	3.2345	3.2345		2.9101	2.9101
Cl7	2.7468	1.7810	3.2345	3.2345	4.3509	2.9101		2.9101
Cl8	2.7468	1.7810	3.2345	4.3509	3.2345	2.9101	2.9101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.375	C1	C2	Cl7	109.375
C1	C2	Cl8	109.375	C2	C1	Cl3	109.375
C2	C1	Cl4	109.375	C2	C1	Cl5	109.375
Cl3	C1	Cl4	109.568	Cl3	C1	Cl5	109.568
Cl4	C1	Cl5	109.568	Cl6	C2	Cl7	109.568
Cl6	C2	Cl8	109.568	Cl7	C2	Cl8	109.568

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBE1PBE/3-21G

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	-0.432
2	C	-0.432
3	Cl	0.144
4	Cl	0.144
5	Cl	0.144
6	Cl	0.144
7	Cl	0.144
8	Cl	0.144

<r²>	544.066
(<r²>)^1/2	23.325

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)