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	hartrees
Energy at 0K	-2837.192828
Energy at 298.15K	-2837.193156
HF Energy	-2837.192828
Nuclear repulsion energy	982.685480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	995	957	0.00
2	A_1g	394	379	0.00
3	A_1g	215	207	0.00
4	A_1u	81	78	0.00
5	A_2u	636	612	73.05
6	A_2u	351	338	1.03
7	E_g	781	751	0.00
7	E_g	781	751	0.00
8	E_g	319	307	0.00
8	E_g	319	307	0.00
9	E_g	212	204	0.00
9	E_g	212	204	0.00
10	E_u	702	675	233.73
10	E_u	702	675	233.70
11	E_u	264	254	0.27
11	E_u	264	254	0.27
12	E_u	157	151	0.60
12	E_u	157	151	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
Cl3	0.000	1.738	1.430
Cl4	-1.506	-0.869	1.430
Cl5	1.506	-0.869	1.430
Cl6	0.000	-1.738	-1.430
Cl7	-1.506	0.869	-1.430
Cl8	1.506	0.869	-1.430

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5570	1.8566	1.8566	1.8566	2.8107	2.8107	2.8107
C2	1.5570		2.8107	2.8107	2.8107	1.8566	1.8566	1.8566
Cl3	1.8566	2.8107		3.0112	3.0112	4.5022	3.3470	3.3470
Cl4	1.8566	2.8107	3.0112		3.0112	3.3470	3.3470	4.5022
Cl5	1.8566	2.8107	3.0112	3.0112		3.3470	4.5022	3.3470
Cl6	2.8107	1.8566	4.5022	3.3470	3.3470		3.0112	3.0112
Cl7	2.8107	1.8566	3.3470	3.3470	4.5022	3.0112		3.0112
Cl8	2.8107	1.8566	3.3470	4.5022	3.3470	3.0112	3.0112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.544	C1	C2	Cl7	110.544
C1	C2	Cl8	110.544	C2	C1	Cl3	110.544
C2	C1	Cl4	110.544	C2	C1	Cl5	110.544
Cl3	C1	Cl4	108.377	Cl3	C1	Cl5	108.377
Cl4	C1	Cl5	108.377	Cl6	C2	Cl7	108.377
Cl6	C2	Cl8	108.377	Cl7	C2	Cl8	108.377

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/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	-0.504
2	C	-0.504
3	Cl	0.168
4	Cl	0.168
5	Cl	0.168
6	Cl	0.168
7	Cl	0.168
8	Cl	0.168

	x	y	z
x	12.986	0.000	0.000
y	0.000	12.986	-0.000
z	0.000	-0.000	9.534

<r²>	578.723
(<r²>)^1/2	24.057

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)