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	hartrees
Energy at 0K	-2836.751619
Energy at 298.15K
HF Energy	-2836.193509
Nuclear repulsion energy	1017.331422

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	974	930	0.00	3.25	0.21	0.34
2	A_1g	433	414	0.00	23.42	0.03	0.06
3	A_1g	222	212	0.00	1.32	0.56	0.72
4	A_1u	84	81	0.00	0.00	0.52	0.69
5	A_2u	685	654	54.38	0.00	0.00	0.00
6	A_2u	378	362	0.65	0.00	0.00	0.00
7	E_g	848	810	0.00	11.55	0.75	0.86
7	E_g	848	810	0.00	11.54	0.75	0.86
8	E_g	340	325	0.00	7.26	0.75	0.86
8	E_g	340	325	0.00	7.26	0.75	0.86
9	E_g	223	214	0.00	3.62	0.75	0.86
9	E_g	223	214	0.00	3.62	0.75	0.86
10	E_u	774	740	205.50	0.00	0.46	0.63
10	E_u	774	740	205.48	0.00	0.35	0.51
11	E_u	278	265	0.01	0.00	0.52	0.68
11	E_u	278	265	0.01	0.00	0.35	0.51
12	E_u	164	157	0.12	0.00	0.00	0.00
12	E_u	164	157	0.12	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	1.672	1.391
Cl4	-1.448	-0.836	1.391
Cl5	1.448	-0.836	1.391
Cl6	0.000	-1.672	-1.391
Cl7	-1.448	0.836	-1.391
Cl8	1.448	0.836	-1.391

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5773	1.7770	1.7770	1.7770	2.7469	2.7469	2.7469
C2	1.5773		2.7469	2.7469	2.7469	1.7770	1.7770	1.7770
Cl3	1.7770	2.7469		2.8956	2.8956	4.3495	3.2455	3.2455
Cl4	1.7770	2.7469	2.8956		2.8956	3.2455	3.2455	4.3495
Cl5	1.7770	2.7469	2.8956	2.8956		3.2455	4.3495	3.2455
Cl6	2.7469	1.7770	4.3495	3.2455	3.2455		2.8956	2.8956
Cl7	2.7469	1.7770	3.2455	3.2455	4.3495	2.8956		2.8956
Cl8	2.7469	1.7770	3.2455	4.3495	3.2455	2.8956	2.8956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.813	C1	C2	Cl7	109.813
C1	C2	Cl8	109.813	C2	C1	Cl3	109.813
C2	C1	Cl4	109.813	C2	C1	Cl5	109.813
Cl3	C1	Cl4	109.127	Cl3	C1	Cl5	109.127
Cl4	C1	Cl5	109.127	Cl6	C2	Cl7	109.127
Cl6	C2	Cl8	109.127	Cl7	C2	Cl8	109.127

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.057
2	C	0.057
3	Cl	-0.019
4	Cl	-0.019
5	Cl	-0.019
6	Cl	-0.019
7	Cl	-0.019
8	Cl	-0.019

<r²>	543.157
(<r²>)^1/2	23.306

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)