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	hartrees
Energy at 0K	-2836.295316
Energy at 298.15K	-2836.296066
HF Energy	-2835.939799
Nuclear repulsion energy	1013.547382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	976	927	0.00
2	A_1g	438	416	0.00
3	A_1g	227	215	0.00
4	A_1u	87	82	0.00
5	A_2u	692	657	65.53
6	A_2u	387	367	0.99
7	E_g	869	825	0.00
7	E_g	869	825	0.00
8	E_g	346	328	0.00
8	E_g	346	328	0.00
9	E_g	228	217	0.00
9	E_g	228	217	0.00
10	E_u	785	746	228.31
10	E_u	785	745	228.30
11	E_u	286	272	0.02
11	E_u	286	272	0.02
12	E_u	168	160	0.28
12	E_u	168	160	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.677	1.397
Cl4	-1.453	-0.839	1.397
Cl5	1.453	-0.839	1.397
Cl6	0.000	-1.677	-1.397
Cl7	-1.453	0.839	-1.397
Cl8	1.453	0.839	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5885	1.7824	1.7824	1.7824	2.7596	2.7596	2.7596
C2	1.5885		2.7596	2.7596	2.7596	1.7824	1.7824	1.7824
Cl3	1.7824	2.7596		2.9052	2.9052	4.3659	3.2589	3.2589
Cl4	1.7824	2.7596	2.9052		2.9052	3.2589	3.2589	4.3659
Cl5	1.7824	2.7596	2.9052	2.9052		3.2589	4.3659	3.2589
Cl6	2.7596	1.7824	4.3659	3.2589	3.2589		2.9052	2.9052
Cl7	2.7596	1.7824	3.2589	3.2589	4.3659	2.9052		2.9052
Cl8	2.7596	1.7824	3.2589	4.3659	3.2589	2.9052	2.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.768	C1	C2	Cl7	109.768
C1	C2	Cl8	109.768	C2	C1	Cl3	109.768
C2	C1	Cl4	109.768	C2	C1	Cl5	109.768
Cl3	C1	Cl4	109.173	Cl3	C1	Cl5	109.173
Cl4	C1	Cl5	109.173	Cl6	C2	Cl7	109.173
Cl6	C2	Cl8	109.173	Cl7	C2	Cl8	109.173

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/6-31G*

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	-0.276
2	C	-0.276
3	Cl	0.092
4	Cl	0.092
5	Cl	0.092
6	Cl	0.092
7	Cl	0.092
8	Cl	0.092

	x	y	z
x	12.457	0.000	0.000
y	0.000	12.457	-0.000
z	0.000	-0.000	10.307

<r²>	547.297
(<r²>)^1/2	23.394

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)