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	hartrees
Energy at 0K	-2824.420947
Energy at 298.15K	-2824.421643
HF Energy	-2824.420947
Nuclear repulsion energy	1015.374978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	945	897	0.00
2	A_1g	433	411	0.00
3	A_1g	227	215	0.00
4	A_1u	85	80	0.00
5	A_2u	684	650	50.44
6	A_2u	382	362	0.54
7	E_g	831	789	0.00
7	E_g	831	789	0.00
8	E_g	345	328	0.00
8	E_g	345	328	0.00
9	E_g	228	216	0.00
9	E_g	228	216	0.00
10	E_u	765	727	219.36
10	E_u	765	727	219.32
11	E_u	281	267	0.08
11	E_u	281	267	0.08
12	E_u	168	159	0.55
12	E_u	168	159	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.681	1.384
Cl4	-1.456	-0.841	1.384
Cl5	1.456	-0.841	1.384
Cl6	0.000	-1.681	-1.384
Cl7	-1.456	0.841	-1.384
Cl8	1.456	0.841	-1.384

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5824	1.7826	1.7826	1.7826	2.7489	2.7489	2.7489
C2	1.5824		2.7489	2.7489	2.7489	1.7826	1.7826	1.7826
Cl3	1.7826	2.7489		2.9120	2.9120	4.3548	3.2381	3.2381
Cl4	1.7826	2.7489	2.9120		2.9120	3.2381	3.2381	4.3548
Cl5	1.7826	2.7489	2.9120	2.9120		3.2381	4.3548	3.2381
Cl6	2.7489	1.7826	4.3548	3.2381	3.2381		2.9120	2.9120
Cl7	2.7489	1.7826	3.2381	3.2381	4.3548	2.9120		2.9120
Cl8	2.7489	1.7826	3.2381	4.3548	3.2381	2.9120	2.9120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.414	C1	C2	Cl7	109.414
C1	C2	Cl8	109.414	C2	C1	Cl3	109.414
C2	C1	Cl4	109.414	C2	C1	Cl5	109.414
Cl3	C1	Cl4	109.529	Cl3	C1	Cl5	109.529
Cl4	C1	Cl5	109.529	Cl6	C2	Cl7	109.529
Cl6	C2	Cl8	109.529	Cl7	C2	Cl8	109.529

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.423
2	C	-0.423
3	Cl	0.141
4	Cl	0.141
5	Cl	0.141
6	Cl	0.141
7	Cl	0.141
8	Cl	0.141

<r²>	544.864
(<r²>)^1/2	23.342

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)