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	hartrees
Energy at 0K	-2837.511879
Energy at 298.15K	-2837.512448
HF Energy	-2837.511879
Nuclear repulsion energy	1006.354923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	940	907	0.00
2	A_1g	421	407	0.00
3	A_1g	220	213	0.00
4	A_1u	81	78	0.00
5	A_2u	669	646	70.57
6	A_2u	372	359	0.67
7	E_g	823	794	0.00
7	E_g	823	794	0.00
8	E_g	330	319	0.00
8	E_g	330	319	0.00
9	E_g	219	212	0.00
9	E_g	219	212	0.00
10	E_u	735	709	235.57
10	E_u	735	709	235.59
11	E_u	275	266	0.04
11	E_u	275	266	0.04
12	E_u	163	157	0.29
12	E_u	163	157	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.688	1.409
Cl4	-1.462	-0.844	1.409
Cl5	1.462	-0.844	1.409
Cl6	0.000	-1.688	-1.409
Cl7	-1.462	0.844	-1.409
Cl8	1.462	0.844	-1.409

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5867	1.7971	1.7971	1.7971	2.7750	2.7750	2.7750
C2	1.5867		2.7750	2.7750	2.7750	1.7971	1.7971	1.7971
Cl3	1.7971	2.7750		2.9243	2.9243	4.3980	3.2850	3.2850
Cl4	1.7971	2.7750	2.9243		2.9243	3.2850	3.2850	4.3980
Cl5	1.7971	2.7750	2.9243	2.9243		3.2850	4.3980	3.2850
Cl6	2.7750	1.7971	4.3980	3.2850	3.2850		2.9243	2.9243
Cl7	2.7750	1.7971	3.2850	3.2850	4.3980	2.9243		2.9243
Cl8	2.7750	1.7971	3.2850	4.3980	3.2850	2.9243	2.9243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.032	C1	C2	Cl7	110.032
C1	C2	Cl8	110.032	C2	C1	Cl3	110.032
C2	C1	Cl4	110.032	C2	C1	Cl5	110.032
Cl3	C1	Cl4	108.905	Cl3	C1	Cl5	108.905
Cl4	C1	Cl5	108.905	Cl6	C2	Cl7	108.905
Cl6	C2	Cl8	108.905	Cl7	C2	Cl8	108.905

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/TZVP

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	-0.102
2	C	-0.102
3	Cl	0.034
4	Cl	0.034
5	Cl	0.034
6	Cl	0.034
7	Cl	0.034
8	Cl	0.034

	x	y	z
x	13.985	0.000	0.000
y	0.000	13.985	-0.000
z	0.000	-0.000	11.655

<r²>	554.378
(<r²>)^1/2	23.545

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)