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	hartrees
Energy at 0K	-2836.566603
Energy at 298.15K
HF Energy	-2836.566603
Nuclear repulsion energy	1018.865764

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	981	942	0.00	3.17	0.14	0.24
2	A_1g	443	426	0.00	22.84	0.04	0.08
3	A_1g	231	222	0.00	2.09	0.65	0.79
4	A_1u	88	85	0.00	0.00	0.00	0.00
5	A_2u	694	666	70.48	0.00	0.00	0.00
6	A_2u	389	374	0.38	0.00	0.00	0.00
7	E_g	863	829	0.00	11.93	0.75	0.86
7	E_g	863	829	0.00	11.93	0.75	0.86
8	E_g	348	334	0.00	9.15	0.75	0.86
8	E_g	348	334	0.00	9.15	0.75	0.86
9	E_g	232	222	0.00	4.92	0.75	0.86
9	E_g	232	222	0.00	4.92	0.75	0.86
10	E_u	786	755	260.21	0.00	0.00	0.00
10	E_u	786	755	260.19	0.00	0.00	0.00
11	E_u	290	278	0.14	0.00	0.00	0.00
11	E_u	290	278	0.14	0.00	0.00	0.00
12	E_u	171	164	0.33	0.00	0.00	0.00
12	E_u	171	164	0.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.669	1.390
Cl4	-1.445	-0.834	1.390
Cl5	1.445	-0.834	1.390
Cl6	0.000	-1.669	-1.390
Cl7	-1.445	0.834	-1.390
Cl8	1.445	0.834	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5822	1.7727	1.7727	1.7727	2.7459	2.7459	2.7459
C2	1.5822		2.7459	2.7459	2.7459	1.7727	1.7727	1.7727
Cl3	1.7727	2.7459		2.8900	2.8900	4.3430	3.2418	3.2418
Cl4	1.7727	2.7459	2.8900		2.8900	3.2418	3.2418	4.3430
Cl5	1.7727	2.7459	2.8900	2.8900		3.2418	4.3430	3.2418
Cl6	2.7459	1.7727	4.3430	3.2418	3.2418		2.8900	2.8900
Cl7	2.7459	1.7727	3.2418	3.2418	4.3430	2.8900		2.8900
Cl8	2.7459	1.7727	3.2418	4.3430	3.2418	2.8900	2.8900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.737	C1	C2	Cl7	109.737
C1	C2	Cl8	109.737	C2	C1	Cl3	109.737
C2	C1	Cl4	109.737	C2	C1	Cl5	109.737
Cl3	C1	Cl4	109.204	Cl3	C1	Cl5	109.204
Cl4	C1	Cl5	109.204	Cl6	C2	Cl7	109.204
Cl6	C2	Cl8	109.204	Cl7	C2	Cl8	109.204

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HSEh1PBE/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	-0.365
2	C	-0.365
3	Cl	0.122
4	Cl	0.122
5	Cl	0.122
6	Cl	0.122
7	Cl	0.122
8	Cl	0.122

	x	y	z
x	13.190	0.000	0.000
y	0.000	13.189	-0.000
z	0.000	-0.000	10.585

<r²>	542.629
(<r²>)^1/2	23.294

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)