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	hartrees
Energy at 0K	-2836.295314
Energy at 298.15K
HF Energy	-2835.939797
Nuclear repulsion energy	1013.586384

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	976	976	0.00	3.84	0.13	0.24
2	A_1g	438	438	0.00	23.79	0.05	0.09
3	A_1g	227	227	0.00	1.82	0.65	0.79
4	A_1u	87	87	0.00	0.00	0.00	0.00
5	A_2u	692	692	65.47	0.00	0.00	0.00
6	A_2u	387	387	0.99	0.00	0.00	0.00
7	E_g	870	870	0.00	9.78	0.75	0.86
7	E_g	870	870	0.00	9.79	0.75	0.86
8	E_g	346	346	0.00	9.03	0.75	0.86
8	E_g	346	346	0.00	9.03	0.75	0.86
9	E_g	229	229	0.00	4.34	0.75	0.86
9	E_g	229	229	0.00	4.34	0.75	0.86
10	E_u	786	786	228.32	0.00	0.00	0.00
10	E_u	786	786	228.33	0.00	0.00	0.00
11	E_u	286	286	0.02	0.00	0.00	0.00
11	E_u	286	286	0.02	0.00	0.00	0.00
12	E_u	168	168	0.28	0.00	0.00	0.00
12	E_u	168	168	0.28	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.677	1.397
Cl4	-1.453	-0.839	1.397
Cl5	1.453	-0.839	1.397
Cl6	0.000	-1.677	-1.397
Cl7	-1.453	0.839	-1.397
Cl8	1.453	0.839	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5888	1.7822	1.7822	1.7822	2.7596	2.7596	2.7596
C2	1.5888		2.7596	2.7596	2.7596	1.7822	1.7822	1.7822
Cl3	1.7822	2.7596		2.9052	2.9052	4.3657	3.2587	3.2587
Cl4	1.7822	2.7596	2.9052		2.9052	3.2587	3.2587	4.3657
Cl5	1.7822	2.7596	2.9052	2.9052		3.2587	4.3657	3.2587
Cl6	2.7596	1.7822	4.3657	3.2587	3.2587		2.9052	2.9052
Cl7	2.7596	1.7822	3.2587	3.2587	4.3657	2.9052		2.9052
Cl8	2.7596	1.7822	3.2587	4.3657	3.2587	2.9052	2.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.761	C1	C2	Cl7	109.761
C1	C2	Cl8	109.761	C2	C1	Cl3	109.761
C2	C1	Cl4	109.761	C2	C1	Cl5	109.761
Cl3	C1	Cl4	109.180	Cl3	C1	Cl5	109.180
Cl4	C1	Cl5	109.180	Cl6	C2	Cl7	109.180
Cl6	C2	Cl8	109.180	Cl7	C2	Cl8	109.180

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/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	-0.275
2	C	-0.275
3	Cl	0.092
4	Cl	0.092
5	Cl	0.092
6	Cl	0.092
7	Cl	0.092
8	Cl	0.092

<r²>	547.147
(<r²>)^1/2	23.391

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)