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	hartrees
Energy at 0K	-2837.514302
Energy at 298.15K	-2837.515094
HF Energy	-2837.514302
Nuclear repulsion energy	1017.125479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	997	955	0.00
2	A_1g	443	424	0.00
3	A_1g	225	216	0.00
4	A_1u	86	83	0.00
5	A_2u	694	665	68.53
6	A_2u	385	369	0.81
7	E_g	863	827	0.00
7	E_g	863	827	0.00
8	E_g	345	331	0.00
8	E_g	345	331	0.00
9	E_g	227	217	0.00
9	E_g	227	217	0.00
10	E_u	794	761	248.72
10	E_u	794	761	248.75
11	E_u	282	271	0.00
11	E_u	282	271	0.00
12	E_u	167	160	0.28
12	E_u	167	160	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.673	1.390
Cl4	-1.449	-0.836	1.390
Cl5	1.449	-0.836	1.390
Cl6	0.000	-1.673	-1.390
Cl7	-1.449	0.836	-1.390
Cl8	1.449	0.836	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5825	1.7768	1.7768	1.7768	2.7487	2.7487	2.7487
C2	1.5825		2.7487	2.7487	2.7487	1.7768	1.7768	1.7768
Cl3	1.7768	2.7487		2.8976	2.8976	4.3498	3.2442	3.2442
Cl4	1.7768	2.7487	2.8976		2.8976	3.2442	3.2442	4.3498
Cl5	1.7768	2.7487	2.8976	2.8976		3.2442	4.3498	3.2442
Cl6	2.7487	1.7768	4.3498	3.2442	3.2442		2.8976	2.8976
Cl7	2.7487	1.7768	3.2442	3.2442	4.3498	2.8976		2.8976
Cl8	2.7487	1.7768	3.2442	4.3498	3.2442	2.8976	2.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.686	C1	C2	Cl7	109.686
C1	C2	Cl8	109.686	C2	C1	Cl3	109.686
C2	C1	Cl4	109.686	C2	C1	Cl5	109.686
Cl3	C1	Cl4	109.256	Cl3	C1	Cl5	109.256
Cl4	C1	Cl5	109.256	Cl6	C2	Cl7	109.256
Cl6	C2	Cl8	109.256	Cl7	C2	Cl8	109.256

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.242
2	C	-0.242
3	Cl	0.081
4	Cl	0.081
5	Cl	0.081
6	Cl	0.081
7	Cl	0.081
8	Cl	0.081

<r²>	542.730
(<r²>)^1/2	23.297

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)