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	hartrees
Energy at 0K	-2837.384107
Energy at 298.15K
HF Energy	-2837.384107
Nuclear repulsion energy	1016.168067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	954	921	0.00	4.06	0.14	0.24
2	A_1g	429	414	0.00	25.65	0.02	0.05
3	A_1g	214	206	0.00	1.30	0.55	0.71
4	A_1u	81	78	0.00	0.00	0.00	0.00
5	A_2u	672	648	66.26	0.00	0.00	0.00
6	A_2u	371	358	1.03	0.00	0.00	0.00
7	E_g	823	794	0.00	9.54	0.75	0.86
7	E_g	823	794	0.00	9.57	0.75	0.86
8	E_g	334	322	0.00	6.84	0.75	0.86
8	E_g	334	322	0.00	6.84	0.75	0.86
9	E_g	216	208	0.00	3.19	0.75	0.86
9	E_g	216	208	0.00	3.19	0.75	0.86
10	E_u	762	736	236.82	0.00	0.00	0.00
10	E_u	762	736	236.82	0.00	0.00	0.00
11	E_u	269	259	0.00	0.00	0.00	0.00
11	E_u	269	259	0.00	0.00	0.00	0.00
12	E_u	157	151	0.14	0.00	0.00	0.00
12	E_u	157	151	0.14	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.675	1.390
Cl4	-1.451	-0.838	1.390
Cl5	1.451	-0.838	1.390
Cl6	0.000	-1.675	-1.390
Cl7	-1.451	0.838	-1.390
Cl8	1.451	0.838	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5861	1.7783	1.7783	1.7783	2.7517	2.7517	2.7517
C2	1.5861		2.7517	2.7517	2.7517	1.7783	1.7783	1.7783
Cl3	1.7783	2.7517		2.9014	2.9014	4.3535	3.2458	3.2458
Cl4	1.7783	2.7517	2.9014		2.9014	3.2458	3.2458	4.3535
Cl5	1.7783	2.7517	2.9014	2.9014		3.2458	4.3535	3.2458
Cl6	2.7517	1.7783	4.3535	3.2458	3.2458		2.9014	2.9014
Cl7	2.7517	1.7783	3.2458	3.2458	4.3535	2.9014		2.9014
Cl8	2.7517	1.7783	3.2458	4.3535	3.2458	2.9014	2.9014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.616	C1	C2	Cl7	109.616
C1	C2	Cl8	109.616	C2	C1	Cl3	109.616
C2	C1	Cl4	109.616	C2	C1	Cl5	109.616
Cl3	C1	Cl4	109.326	Cl3	C1	Cl5	109.326
Cl4	C1	Cl5	109.326	Cl6	C2	Cl7	109.326
Cl6	C2	Cl8	109.326	Cl7	C2	Cl8	109.326

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.071
2	C	0.071
3	Cl	-0.024
4	Cl	-0.024
5	Cl	-0.024
6	Cl	-0.024
7	Cl	-0.024
8	Cl	-0.024

<r²>	543.464
(<r²>)^1/2	23.312

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)