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	hartrees
Energy at 0K	-2837.138221
Energy at 298.15K	-2837.138937
HF Energy	-2837.138221
Nuclear repulsion energy	1014.176208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	979	944	0.00
2	A_1g	436	421	0.00
3	A_1g	222	215	0.00
4	A_1u	85	82	0.00
5	A_2u	685	661	70.54
6	A_2u	381	367	0.72
7	E_g	846	817	0.00
7	E_g	846	817	0.00
8	E_g	340	328	0.00
8	E_g	340	328	0.00
9	E_g	224	216	0.00
9	E_g	224	216	0.00
10	E_u	777	750	254.02
10	E_u	777	750	254.01
11	E_u	280	270	0.00
11	E_u	280	270	0.00
12	E_u	165	159	0.28
12	E_u	165	159	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.677	1.394
Cl4	-1.453	-0.839	1.394
Cl5	1.453	-0.839	1.394
Cl6	0.000	-1.677	-1.394
Cl7	-1.453	0.839	-1.394
Cl8	1.453	0.839	-1.394

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5860	1.7820	1.7820	1.7820	2.7566	2.7566	2.7566
C2	1.5860		2.7566	2.7566	2.7566	1.7820	1.7820	1.7820
Cl3	1.7820	2.7566		2.9053	2.9053	4.3627	3.2545	3.2545
Cl4	1.7820	2.7566	2.9053		2.9053	3.2545	3.2545	4.3627
Cl5	1.7820	2.7566	2.9053	2.9053		3.2545	4.3627	3.2545
Cl6	2.7566	1.7820	4.3627	3.2545	3.2545		2.9053	2.9053
Cl7	2.7566	1.7820	3.2545	3.2545	4.3627	2.9053		2.9053
Cl8	2.7566	1.7820	3.2545	4.3627	3.2545	2.9053	2.9053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.726	C1	C2	Cl7	109.726
C1	C2	Cl8	109.726	C2	C1	Cl3	109.726
C2	C1	Cl4	109.726	C2	C1	Cl5	109.726
Cl3	C1	Cl4	109.215	Cl3	C1	Cl5	109.215
Cl4	C1	Cl5	109.215	Cl6	C2	Cl7	109.215
Cl6	C2	Cl8	109.215	Cl7	C2	Cl8	109.215

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3PW91/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	-0.234
2	C	-0.234
3	Cl	0.078
4	Cl	0.078
5	Cl	0.078
6	Cl	0.078
7	Cl	0.078
8	Cl	0.078

<r²>	545.606
(<r²>)^1/2	23.358

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)