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	hartrees
Energy at 0K	-2836.307210
Energy at 298.15K
HF Energy	-2835.945014
Nuclear repulsion energy	1012.417801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	969	922	0.00
2	A_1g	436	415	0.00
3	A_1g	225	214	0.00
4	A_1u	81	77	0.00
5	A_2u	689	657	59.48
6	A_2u	385	367	0.79
7	E_g	865	824	0.00
7	E_g	865	824	0.00
8	E_g	343	327	0.00
8	E_g	343	327	0.00
9	E_g	223	212	0.00
9	E_g	223	212	0.00
10	E_u	778	741	214.87
10	E_u	778	741	214.82
11	E_u	285	271	0.00
11	E_u	284	271	0.00
12	E_u	163	156	0.17
12	E_u	163	156	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
Cl3	0.000	1.677	1.402
Cl4	-1.452	-0.839	1.402
Cl5	1.452	-0.839	1.402
Cl6	0.000	-1.677	-1.402
Cl7	-1.452	0.839	-1.402
Cl8	1.452	0.839	-1.402

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5910	1.7834	1.7834	1.7834	2.7643	2.7643	2.7643
C2	1.5910		2.7643	2.7643	2.7643	1.7834	1.7834	1.7834
Cl3	1.7834	2.7643		2.9048	2.9048	4.3717	3.2671	3.2671
Cl4	1.7834	2.7643	2.9048		2.9048	3.2671	3.2671	4.3717
Cl5	1.7834	2.7643	2.9048	2.9048		3.2671	4.3717	3.2671
Cl6	2.7643	1.7834	4.3717	3.2671	3.2671		2.9048	2.9048
Cl7	2.7643	1.7834	3.2671	3.2671	4.3717	2.9048		2.9048
Cl8	2.7643	1.7834	3.2671	4.3717	3.2671	2.9048	2.9048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.879	C1	C2	Cl7	109.879
C1	C2	Cl8	109.879	C2	C1	Cl3	109.879
C2	C1	Cl4	109.879	C2	C1	Cl5	109.879
Cl3	C1	Cl4	109.061	Cl3	C1	Cl5	109.061
Cl4	C1	Cl5	109.061	Cl6	C2	Cl7	109.061
Cl6	C2	Cl8	109.061	Cl7	C2	Cl8	109.061

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/6-31+G**

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	-0.212
2	C	-0.212
3	Cl	0.071
4	Cl	0.071
5	Cl	0.071
6	Cl	0.071
7	Cl	0.071
8	Cl	0.071

	x	y	z
x	14.544	0.000	0.000
y	0.000	14.543	-0.000
z	0.000	-0.000	12.917

<r²>	549.033
(<r²>)^1/2	23.431

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)