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	hartrees
Energy at 0K	-2836.644617
Energy at 298.15K
HF Energy	-2836.153360
Nuclear repulsion energy	1017.981407

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	965	965	0.00	4.03	0.34	0.51
2	A_1g	434	434	0.00	22.60	0.03	0.06
3	A_1g	222	222	0.00	1.12	0.51	0.68
4	A_1u	83	83	0.00	0.00	0.00	0.00
5	A_2u	685	685	51.57	0.00	0.00	0.00
6	A_2u	379	379	0.55	0.00	0.00	0.00
7	E_g	848	848	0.00	11.62	0.75	0.86
7	E_g	848	848	0.00	11.61	0.75	0.86
8	E_g	340	340	0.00	7.01	0.75	0.86
8	E_g	340	340	0.00	7.01	0.75	0.86
9	E_g	223	223	0.00	3.30	0.75	0.86
9	E_g	223	223	0.00	3.30	0.75	0.86
10	E_u	774	774	200.66	0.00	0.00	0.00
10	E_u	774	774	200.64	0.00	0.00	0.00
11	E_u	278	278	0.01	0.00	0.00	0.00
11	E_u	278	278	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	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.670	1.391
Cl4	-1.446	-0.835	1.391
Cl5	1.446	-0.835	1.391
Cl6	0.000	-1.670	-1.391
Cl7	-1.446	0.835	-1.391
Cl8	1.446	0.835	-1.391

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5824	1.7743	1.7743	1.7743	2.7480	2.7480	2.7480
C2	1.5824		2.7480	2.7480	2.7480	1.7743	1.7743	1.7743
Cl3	1.7743	2.7480		2.8920	2.8920	4.3470	3.2453	3.2453
Cl4	1.7743	2.7480	2.8920		2.8920	3.2453	3.2453	4.3470
Cl5	1.7743	2.7480	2.8920	2.8920		3.2453	4.3470	3.2453
Cl6	2.7480	1.7743	4.3470	3.2453	3.2453		2.8920	2.8920
Cl7	2.7480	1.7743	3.2453	3.2453	4.3470	2.8920		2.8920
Cl8	2.7480	1.7743	3.2453	4.3470	3.2453	2.8920	2.8920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.773	C1	C2	Cl7	109.773
C1	C2	Cl8	109.773	C2	C1	Cl3	109.773
C2	C1	Cl4	109.773	C2	C1	Cl5	109.773
Cl3	C1	Cl4	109.168	Cl3	C1	Cl5	109.168
Cl4	C1	Cl5	109.168	Cl6	C2	Cl7	109.168
Cl6	C2	Cl8	109.168	Cl7	C2	Cl8	109.168

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/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	0.099
2	C	0.099
3	Cl	-0.033
4	Cl	-0.033
5	Cl	-0.033
6	Cl	-0.033
7	Cl	-0.033
8	Cl	-0.033

<r²>	542.589
(<r²>)^1/2	23.294

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)