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	hartrees
Energy at 0K	-2837.345464
Energy at 298.15K	-2837.345707
HF Energy	-2837.345464
Nuclear repulsion energy	994.733460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	879	880	0.00
2	A_1g	399	399	0.00
3	A_1g	209	210	0.00
4	A_1u	77	77	0.00
5	A_2u	631	632	83.47
6	A_2u	354	355	0.27
7	E_g	758	759	0.00
7	E_g	758	759	0.00
8	E_g	310	311	0.00
8	E_g	310	311	0.00
9	E_g	210	210	0.00
9	E_g	210	210	0.00
10	E_u	684	685	276.56
10	E_u	684	685	276.56
11	E_u	262	262	0.14
11	E_u	262	262	0.14
12	E_u	154	154	0.31
12	E_u	154	154	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.804
C2	0.000	0.000	-0.804
Cl3	0.000	1.710	1.423
Cl4	-1.480	-0.855	1.423
Cl5	1.480	-0.855	1.423
Cl6	0.000	-1.710	-1.423
Cl7	-1.480	0.855	-1.423
Cl8	1.480	0.855	-1.423

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6073	1.8183	1.8183	1.8183	2.8073	2.8073	2.8073
C2	1.6073		2.8073	2.8073	2.8073	1.8183	1.8183	1.8183
Cl3	1.8183	2.8073		2.9609	2.9609	4.4486	3.3201	3.3201
Cl4	1.8183	2.8073	2.9609		2.9609	3.3201	3.3201	4.4486
Cl5	1.8183	2.8073	2.9609	2.9609		3.3201	4.4486	3.3201
Cl6	2.8073	1.8183	4.4486	3.3201	3.3201		2.9609	2.9609
Cl7	2.8073	1.8183	3.3201	3.3201	4.4486	2.9609		2.9609
Cl8	2.8073	1.8183	3.3201	4.4486	3.3201	2.9609	2.9609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.919	C1	C2	Cl7	109.919
C1	C2	Cl8	109.919	C2	C1	Cl3	109.919
C2	C1	Cl4	109.919	C2	C1	Cl5	109.919
Cl3	C1	Cl4	109.020	Cl3	C1	Cl5	109.020
Cl4	C1	Cl5	109.020	Cl6	C2	Cl7	109.020
Cl6	C2	Cl8	109.020	Cl7	C2	Cl8	109.020

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/cc-pVDZ

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	-0.161
2	C	-0.161
3	Cl	0.054
4	Cl	0.054
5	Cl	0.054
6	Cl	0.054
7	Cl	0.054
8	Cl	0.054

	x	y	z
x	13.395	0.000	0.000
y	0.000	13.394	-0.000
z	0.000	-0.000	10.859

<r²>	565.191
(<r²>)^1/2	23.774

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)