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	hartrees
Energy at 0K	-2837.218234
Energy at 298.15K
HF Energy	-2837.218234
Nuclear repulsion energy	986.196212

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	1000	962	0.00	24.89	0.03	0.06
2	A_1g	395	380	0.00	37.98	0.04	0.07
3	A_1g	212	204	0.00	3.43	0.65	0.79
4	A_1u	82	79	0.00	0.00	0.00	0.00
5	A_2u	632	608	80.00	0.00	0.00	0.00
6	A_2u	350	336	1.19	0.00	0.00	0.00
7	E_g	772	743	0.00	21.37	0.75	0.86
7	E_g	772	743	0.00	21.35	0.75	0.86
8	E_g	321	309	0.00	14.44	0.75	0.86
8	E_g	321	309	0.00	14.44	0.75	0.86
9	E_g	210	202	0.00	7.52	0.75	0.86
9	E_g	210	202	0.00	7.52	0.75	0.86
10	E_u	710	683	256.75	0.00	0.00	0.00
10	E_u	710	683	256.75	0.00	0.00	0.00
11	E_u	262	252	0.31	0.00	0.00	0.00
11	E_u	262	252	0.31	0.00	0.00	0.00
12	E_u	154	148	0.67	0.00	0.00	0.00
12	E_u	154	148	0.67	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
Cl3	0.000	1.737	1.418
Cl4	-1.504	-0.868	1.418
Cl5	1.504	-0.868	1.418
Cl6	0.000	-1.737	-1.418
Cl7	-1.504	0.868	-1.418
Cl8	1.504	0.868	-1.418

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5556	1.8508	1.8508	1.8508	2.7997	2.7997	2.7997
C2	1.5556		2.7997	2.7997	2.7997	1.8508	1.8508	1.8508
Cl3	1.8508	2.7997		3.0077	3.0077	4.4841	3.3258	3.3258
Cl4	1.8508	2.7997	3.0077		3.0077	3.3258	3.3258	4.4841
Cl5	1.8508	2.7997	3.0077	3.0077		3.3258	4.4841	3.3258
Cl6	2.7997	1.8508	4.4841	3.3258	3.3258		3.0077	3.0077
Cl7	2.7997	1.8508	3.3258	3.3258	4.4841	3.0077		3.0077
Cl8	2.7997	1.8508	3.3258	4.4841	3.3258	3.0077	3.0077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.243	C1	C2	Cl7	110.243
C1	C2	Cl8	110.243	C2	C1	Cl3	110.243
C2	C1	Cl4	110.243	C2	C1	Cl5	110.243
Cl3	C1	Cl4	108.688	Cl3	C1	Cl5	108.688
Cl4	C1	Cl5	108.688	Cl6	C2	Cl7	108.688
Cl6	C2	Cl8	108.688	Cl7	C2	Cl8	108.688

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: TPSSh/6-31G

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	-0.548
2	C	-0.548
3	Cl	0.183
4	Cl	0.183
5	Cl	0.183
6	Cl	0.183
7	Cl	0.183
8	Cl	0.183

<r²>	574.395
(<r²>)^1/2	23.967

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)