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	hartrees
Energy at 0K	-2837.468116
Energy at 298.15K	-2837.468326
HF Energy	-2837.468116
Nuclear repulsion energy	999.019752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	864	861	0.00
2	A_1g	397	396	0.00
3	A_1g	208	207	0.00
4	A_1u	76	76	0.00
5	A_2u	630	628	69.81
6	A_2u	353	352	0.21
7	E_g	748	745	0.00
7	E_g	747	745	0.00
8	E_g	308	307	0.00
8	E_g	308	307	0.00
9	E_g	209	208	0.00
9	E_g	208	208	0.00
10	E_u	670	668	246.71
10	E_u	670	668	246.96
11	E_u	261	260	0.26
11	E_u	261	260	0.27
12	E_u	153	153	0.17
12	E_u	153	153	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
C2	0.000	0.000	-0.800
Cl3	0.000	1.700	1.420
Cl4	-1.472	-0.850	1.420
Cl5	1.472	-0.850	1.420
Cl6	0.000	-1.700	-1.420
Cl7	-1.472	0.850	-1.420
Cl8	1.472	0.850	-1.420

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6004	1.8097	1.8097	1.8097	2.7965	2.7965	2.7965
C2	1.6004		2.7965	2.7965	2.7965	1.8097	1.8097	1.8097
Cl3	1.8097	2.7965		2.9447	2.9447	4.4306	3.3104	3.3104
Cl4	1.8097	2.7965	2.9447		2.9447	3.3104	3.3104	4.4306
Cl5	1.8097	2.7965	2.9447	2.9447		3.3104	4.4306	3.3104
Cl6	2.7965	1.8097	4.4306	3.3104	3.3104		2.9447	2.9447
Cl7	2.7965	1.8097	3.3104	3.3104	4.4306	2.9447		2.9447
Cl8	2.7965	1.8097	3.3104	4.4306	3.3104	2.9447	2.9447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.038	C1	C2	Cl7	110.038
C1	C2	Cl8	110.038	C2	C1	Cl3	110.038
C2	C1	Cl4	110.038	C2	C1	Cl5	110.038
Cl3	C1	Cl4	108.898	Cl3	C1	Cl5	108.898
Cl4	C1	Cl5	108.899	Cl6	C2	Cl7	108.898
Cl6	C2	Cl8	108.898	Cl7	C2	Cl8	108.899

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/cc-pVTZ

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	0.058
2	C	0.058
3	Cl	-0.019
4	Cl	-0.019
5	Cl	-0.019
6	Cl	-0.019
7	Cl	-0.019
8	Cl	-0.019

	x	y	z
x	15.240	0.000	0.000
y	0.000	15.240	-0.001
z	0.000	-0.001	13.370

<r²>	561.615
(<r²>)^1/2	23.698

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)