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	hartrees
Energy at 0K	-2837.631099
Energy at 298.15K
HF Energy	-2837.631099
Nuclear repulsion energy	1021.607658

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	987	946	0.00	4.61	0.26	0.42
2	A_1g	442	423	0.00	28.93	0.01	0.03
3	A_1g	221	212	0.00	1.24	0.30	0.46
4	A_1u	82	79	0.00	0.00	0.00	0.00
5	A_2u	694	665	51.30	0.00	0.00	0.00
6	A_2u	382	366	0.65	0.00	0.00	0.00
7	E_g	857	821	0.00	12.35	0.75	0.86
7	E_g	857	821	0.00	12.45	0.75	0.86
8	E_g	343	329	0.00	5.32	0.75	0.86
8	E_g	343	329	0.00	5.35	0.75	0.86
9	E_g	223	213	0.00	2.29	0.75	0.86
9	E_g	223	213	0.00	2.29	0.75	0.86
10	E_u	787	754	203.62	0.00	0.00	0.00
10	E_u	787	754	203.64	0.00	0.00	0.00
11	E_u	278	266	0.02	0.00	0.00	0.00
11	E_u	278	266	0.02	0.00	0.00	0.00
12	E_u	163	156	0.06	0.00	0.00	0.00
12	E_u	163	156	0.06	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
Cl3	0.000	1.664	1.385
Cl4	-1.441	-0.832	1.385
Cl5	1.441	-0.832	1.385
Cl6	0.000	-1.664	-1.385
Cl7	-1.441	0.832	-1.385
Cl8	1.441	0.832	-1.385

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5756	1.7685	1.7685	1.7685	2.7374	2.7374	2.7374
C2	1.5756		2.7374	2.7374	2.7374	1.7685	1.7685	1.7685
Cl3	1.7685	2.7374		2.8830	2.8830	4.3312	3.2323	3.2323
Cl4	1.7685	2.7374	2.8830		2.8830	3.2323	3.2323	4.3312
Cl5	1.7685	2.7374	2.8830	2.8830		3.2323	4.3312	3.2323
Cl6	2.7374	1.7685	4.3312	3.2323	3.2323		2.8830	2.8830
Cl7	2.7374	1.7685	3.2323	3.2323	4.3312	2.8830		2.8830
Cl8	2.7374	1.7685	3.2323	4.3312	3.2323	2.8830	2.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.750	C1	C2	Cl7	109.750
C1	C2	Cl8	109.750	C2	C1	Cl3	109.750
C2	C1	Cl4	109.750	C2	C1	Cl5	109.750
Cl3	C1	Cl4	109.191	Cl3	C1	Cl5	109.191
Cl4	C1	Cl5	109.191	Cl6	C2	Cl7	109.191
Cl6	C2	Cl8	109.191	Cl7	C2	Cl8	109.191

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/aug-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	0.840
2	C	0.840
3	Cl	-0.280
4	Cl	-0.280
5	Cl	-0.280
6	Cl	-0.280
7	Cl	-0.280
8	Cl	-0.280

	x	y	z
x	16.033	0.000	0.000
y	0.000	16.033	-0.001
z	0.000	-0.001	15.069

<r²>	538.717
(<r²>)^1/2	23.210

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)