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	hartrees
Energy at 0K	-2837.591827
Energy at 298.15K
HF Energy	-2837.591827
Nuclear repulsion energy	1023.400195

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	984	984	0.00	3.94	0.30	0.46
2	A_1g	444	444	0.00	21.69	0.03	0.05
3	A_1g	222	222	0.00	1.01	0.52	0.68
4	A_1u	82	82	0.00	0.00	0.00	0.00
5	A_2u	698	698	54.17	0.00	0.00	0.00
6	A_2u	384	384	0.77	0.00	0.00	0.00
7	E_g	862	862	0.00	10.94	0.75	0.86
7	E_g	862	862	0.00	10.95	0.75	0.86
8	E_g	344	344	0.00	6.39	0.75	0.86
8	E_g	344	344	0.00	6.39	0.75	0.86
9	E_g	224	224	0.00	3.11	0.75	0.86
9	E_g	224	224	0.00	3.11	0.75	0.86
10	E_u	792	792	210.80	0.00	0.00	0.00
10	E_u	792	792	210.80	0.00	0.00	0.00
11	E_u	279	279	0.01	0.00	0.00	0.00
11	E_u	279	279	0.01	0.00	0.00	0.00
12	E_u	164	164	0.11	0.00	0.00	0.00
12	E_u	164	164	0.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
Cl3	0.000	1.661	1.384
Cl4	-1.438	-0.830	1.384
Cl5	1.438	-0.830	1.384
Cl6	0.000	-1.661	-1.384
Cl7	-1.438	0.830	-1.384
Cl8	1.438	0.830	-1.384

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5783	1.7642	1.7642	1.7642	2.7350	2.7350	2.7350
C2	1.5783		2.7350	2.7350	2.7350	1.7642	1.7642	1.7642
Cl3	1.7642	2.7350		2.8769	2.8769	4.3237	3.2277	3.2277
Cl4	1.7642	2.7350	2.8769		2.8769	3.2277	3.2277	4.3237
Cl5	1.7642	2.7350	2.8769	2.8769		3.2277	4.3237	3.2277
Cl6	2.7350	1.7642	4.3237	3.2277	3.2277		2.8769	2.8769
Cl7	2.7350	1.7642	3.2277	3.2277	4.3237	2.8769		2.8769
Cl8	2.7350	1.7642	3.2277	4.3237	3.2277	2.8769	2.8769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.696	C1	C2	Cl7	109.696
C1	C2	Cl8	109.696	C2	C1	Cl3	109.696
C2	C1	Cl4	109.696	C2	C1	Cl5	109.696
Cl3	C1	Cl4	109.246	Cl3	C1	Cl5	109.246
Cl4	C1	Cl5	109.246	Cl6	C2	Cl7	109.246
Cl6	C2	Cl8	109.246	Cl7	C2	Cl8	109.246

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/Def2TZVPP

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	0.093
2	C	0.093
3	Cl	-0.031
4	Cl	-0.031
5	Cl	-0.031
6	Cl	-0.031
7	Cl	-0.031
8	Cl	-0.031

	x	y	z
x	14.470	0.000	0.000
y	0.000	14.470	-0.000
z	0.000	-0.000	12.998

<r²>	536.856
(<r²>)^1/2	23.170

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)