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	hartrees
Energy at 0K	-2837.523109
Energy at 298.15K	-2837.523736
HF Energy	-2837.523109
Nuclear repulsion energy	1008.301352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	935	904	0.00
2	A_1g	424	410	0.00
3	A_1g	225	217	0.00
4	A_1u	85	82	0.00
5	A_2u	670	647	71.91
6	A_2u	377	365	0.15
7	E_g	823	795	0.00
7	E_g	823	795	0.00
8	E_g	334	323	0.00
8	E_g	334	323	0.00
9	E_g	226	218	0.00
9	E_g	226	218	0.00
10	E_u	737	712	263.37
10	E_u	737	712	263.40
11	E_u	283	273	0.27
11	E_u	283	273	0.27
12	E_u	167	161	0.34
12	E_u	167	161	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
Cl3	0.000	1.684	1.407
Cl4	-1.459	-0.842	1.407
Cl5	1.459	-0.842	1.407
Cl6	0.000	-1.684	-1.407
Cl7	-1.459	0.842	-1.407
Cl8	1.459	0.842	-1.407

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5914	1.7919	1.7919	1.7919	2.7730	2.7730	2.7730
C2	1.5914		2.7730	2.7730	2.7730	1.7919	1.7919	1.7919
Cl3	1.7919	2.7730		2.9174	2.9174	4.3896	3.2798	3.2798
Cl4	1.7919	2.7730	2.9174		2.9174	3.2798	3.2798	4.3896
Cl5	1.7919	2.7730	2.9174	2.9174		3.2798	4.3896	3.2798
Cl6	2.7730	1.7919	4.3896	3.2798	3.2798		2.9174	2.9174
Cl7	2.7730	1.7919	3.2798	3.2798	4.3896	2.9174		2.9174
Cl8	2.7730	1.7919	3.2798	4.3896	3.2798	2.9174	2.9174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.951	C1	C2	Cl7	109.951
C1	C2	Cl8	109.951	C2	C1	Cl3	109.951
C2	C1	Cl4	109.951	C2	C1	Cl5	109.951
Cl3	C1	Cl4	108.987	Cl3	C1	Cl5	108.987
Cl4	C1	Cl5	108.987	Cl6	C2	Cl7	108.987
Cl6	C2	Cl8	108.987	Cl7	C2	Cl8	108.987

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/6-311G*

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	-0.313
2	C	-0.313
3	Cl	0.104
4	Cl	0.104
5	Cl	0.104
6	Cl	0.104
7	Cl	0.104
8	Cl	0.104

<r²>	553.467
(<r²>)^1/2	23.526

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)