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	hartrees
Energy at 0K	-100.683096
Energy at 298.15K	-100.683426
HF Energy	-100.683096
Nuclear repulsion energy	198.896551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	973	948	0.00
2	A_1g	392	382	0.00
3	A_1g	210	205	0.00
4	A_1u	79	77	0.00
5	A_2u	625	609	83.98
6	A_2u	349	340	1.37
7	E_g	783	763	0.00
7	E_g	782	763	0.00
8	E_g	317	309	0.00
8	E_g	317	309	0.00
9	E_g	208	203	0.00
9	E_g	208	203	0.00
10	E_u	707	689	229.90
10	E_u	707	689	229.95
11	E_u	261	255	0.11
11	E_u	261	255	0.11
12	E_u	154	150	0.42
12	E_u	154	150	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.750	1.442
Cl4	-1.515	-0.875	1.442
Cl5	1.515	-0.875	1.442
Cl6	0.000	-1.750	-1.442
Cl7	-1.515	0.875	-1.442
Cl8	1.515	0.875	-1.442

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5886	1.8658	1.8658	1.8658	2.8395	2.8395	2.8395
C2	1.5886		2.8395	2.8395	2.8395	1.8658	1.8658	1.8658
Cl3	1.8658	2.8395		3.0306	3.0306	4.5348	3.3734	3.3734
Cl4	1.8658	2.8395	3.0306		3.0306	3.3734	3.3734	4.5348
Cl5	1.8658	2.8395	3.0306	3.0306		3.3734	4.5348	3.3734
Cl6	2.8395	1.8658	4.5348	3.3734	3.3734		3.0306	3.0306
Cl7	2.8395	1.8658	3.3734	3.3734	4.5348	3.0306		3.0306
Cl8	2.8395	1.8658	3.3734	4.5348	3.3734	3.0306	3.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.315	C1	C2	Cl7	110.315
C1	C2	Cl8	110.315	C2	C1	Cl3	110.315
C2	C1	Cl4	110.315	C2	C1	Cl5	110.315
Cl3	C1	Cl4	108.614	Cl3	C1	Cl5	108.614
Cl4	C1	Cl5	108.614	Cl6	C2	Cl7	108.614
Cl6	C2	Cl8	108.614	Cl7	C2	Cl8	108.614

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/CEP-121G

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	-0.659
2	C	-0.659
3	Cl	0.220
4	Cl	0.220
5	Cl	0.220
6	Cl	0.220
7	Cl	0.220
8	Cl	0.220

	x	y	z
x	14.156	0.000	0.000
y	0.000	14.158	-0.000
z	0.000	-0.000	10.486

<r²>	273.077
(<r²>)^1/2	16.525

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)