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	hartrees
Energy at 0K	-100.842253
Energy at 298.15K
HF Energy	-100.842253
Nuclear repulsion energy	205.518386

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	985	985	0.00	4.13	0.20	0.33
2	A_1g	436	436	0.00	23.08	0.03	0.07
3	A_1g	223	223	0.00	2.16	0.59	0.74
4	A_1u	82	82	0.00	0.00	0.00	0.00
5	A_2u	694	694	71.37	0.00	0.00	0.00
6	A_2u	382	382	1.10	0.00	0.00	0.00
7	E_g	877	877	0.00	9.42	0.75	0.86
7	E_g	877	877	0.00	9.46	0.75	0.86
8	E_g	343	343	0.00	7.80	0.75	0.86
8	E_g	343	343	0.00	7.83	0.75	0.86
9	E_g	224	224	0.00	4.53	0.75	0.86
9	E_g	224	224	0.00	4.49	0.75	0.86
10	E_u	796	796	234.44	0.00	0.00	0.00
10	E_u	796	796	235.07	0.00	0.00	0.00
11	E_u	281	281	0.00	0.00	0.00	0.00
11	E_u	281	281	0.00	0.00	0.00	0.00
12	E_u	166	166	0.19	0.00	0.00	0.00
12	E_u	166	166	0.19	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
C2	0.000	0.000	-0.801
Cl3	0.000	1.683	1.408
Cl4	-1.458	-0.842	1.408
Cl5	1.458	-0.842	1.408
Cl6	0.000	-1.683	-1.408
Cl7	-1.458	0.842	-1.408
Cl8	1.458	0.842	-1.408

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6018	1.7891	1.7891	1.7891	2.7768	2.7768	2.7768
C2	1.6018		2.7768	2.7768	2.7768	1.7891	1.7891	1.7891
Cl3	1.7891	2.7768		2.9152	2.9152	4.3883	3.2801	3.2801
Cl4	1.7891	2.7768	2.9152		2.9152	3.2801	3.2801	4.3883
Cl5	1.7891	2.7768	2.9152	2.9152		3.2801	4.3883	3.2801
Cl6	2.7768	1.7891	4.3883	3.2801	3.2801		2.9152	2.9152
Cl7	2.7768	1.7891	3.2801	3.2801	4.3883	2.9152		2.9152
Cl8	2.7768	1.7891	3.2801	4.3883	3.2801	2.9152	2.9152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.825	C1	C2	Cl7	109.825
C1	C2	Cl8	109.825	C2	C1	Cl3	109.825
C2	C1	Cl4	109.825	C2	C1	Cl5	109.825
Cl3	C1	Cl4	109.115	Cl3	C1	Cl5	109.115
Cl4	C1	Cl5	109.115	Cl6	C2	Cl7	109.115
Cl6	C2	Cl8	109.115	Cl7	C2	Cl8	109.115

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/CEP-121G*

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	-0.130
2	C	-0.130
3	Cl	0.043
4	Cl	0.043
5	Cl	0.043
6	Cl	0.043
7	Cl	0.043
8	Cl	0.043

	x	y	z
x	13.676	0.000	0.000
y	0.000	13.693	-0.009
z	0.000	-0.009	11.704

<r²>	257.927
(<r²>)^1/2	16.060

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)