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	hartrees
Energy at 0K	-2806.539791
Energy at 298.15K
HF Energy	-2806.539791
Nuclear repulsion energy	982.792623

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	1017	1017	0.00	12.37	0.03	0.06
2	A_1g	432	432	0.00	25.89	0.02	0.05
3	A_1g	195	195	0.00	3.18	0.58	0.73
4	A_1u	66	66	0.00	0.00	0.00	0.00
5	A_2u	689	689	108.22	0.00	0.00	0.00
6	A_2u	359	359	9.93	0.00	0.00	0.00
7	E_g	932	932	0.00	10.50	0.75	0.86
7	E_g	932	932	0.00	10.50	0.75	0.86
8	E_g	330	330	0.00	9.13	0.75	0.86
8	E_g	330	330	0.00	9.13	0.75	0.86
9	E_g	198	198	0.00	5.27	0.75	0.86
9	E_g	198	198	0.00	5.27	0.75	0.86
10	E_u	871	871	224.02	0.00	0.00	0.00
10	E_u	871	871	224.02	0.00	0.00	0.00
11	E_u	252	252	2.35	0.00	0.00	0.00
11	E_u	252	252	2.35	0.00	0.00	0.00
12	E_u	138	138	0.52	0.00	0.00	0.00
12	E_u	138	138	0.52	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.813
C2	0.000	0.000	-0.813
Cl3	0.000	1.744	1.419
Cl4	-1.510	-0.872	1.419
Cl5	1.510	-0.872	1.419
Cl6	0.000	-1.744	-1.419
Cl7	-1.510	0.872	-1.419
Cl8	1.510	0.872	-1.419

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6267	1.8459	1.8459	1.8459	2.8328	2.8328	2.8328
C2	1.6267		2.8328	2.8328	2.8328	1.8459	1.8459	1.8459
Cl3	1.8459	2.8328		3.0201	3.0201	4.4965	3.3312	3.3312
Cl4	1.8459	2.8328	3.0201		3.0201	3.3312	3.3312	4.4965
Cl5	1.8459	2.8328	3.0201	3.0201		3.3312	4.4965	3.3312
Cl6	2.8328	1.8459	4.4965	3.3312	3.3312		3.0201	3.0201
Cl7	2.8328	1.8459	3.3312	3.3312	4.4965	3.0201		3.0201
Cl8	2.8328	1.8459	3.3312	4.4965	3.3312	3.0201	3.0201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.160	C1	C2	Cl7	109.160
C1	C2	Cl8	109.160	C2	C1	Cl3	109.160
C2	C1	Cl4	109.160	C2	C1	Cl5	109.160
Cl3	C1	Cl4	109.781	Cl3	C1	Cl5	109.781
Cl4	C1	Cl5	109.781	Cl6	C2	Cl7	109.781
Cl6	C2	Cl8	109.781	Cl7	C2	Cl8	109.781

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: TPSSh/STO-3G

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	0.108
2	C	0.108
3	Cl	-0.036
4	Cl	-0.036
5	Cl	-0.036
6	Cl	-0.036
7	Cl	-0.036
8	Cl	-0.036

<r²>	575.300
(<r²>)^1/2	23.985

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)