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	hartrees
Energy at 0K	-2836.501345
Energy at 298.15K
HF Energy	-2836.101962
Nuclear repulsion energy	1010.582194

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	990	990	0.00	5.20	0.27	0.43
2	A_1g	432	432	0.00	31.54	0.02	0.03
3	A_1g	223	223	0.00	2.65	0.75	0.86
4	A_1u	83	83	0.00	0.00	0.00	0.00
5	A_2u	680	680	50.41	0.00	0.00	0.00
6	A_2u	377	377	0.45	0.00	0.00	0.00
7	E_g	840	840	0.00	15.12	0.75	0.86
7	E_g	840	840	0.00	15.11	0.75	0.86
8	E_g	339	339	0.00	6.58	0.75	0.86
8	E_g	339	339	0.00	6.58	0.75	0.86
9	E_g	223	223	0.00	2.65	0.75	0.86
9	E_g	221	221	0.00	1.42	0.32	0.49
10	E_u	768	768	197.79	0.00	0.45	0.62
10	E_u	768	768	197.79	0.00	0.46	0.63
11	E_u	278	278	0.03	0.00	0.00	0.00
11	E_u	278	278	0.03	0.00	0.00	0.00
12	E_u	163	163	0.09	0.00	0.45	0.62
12	E_u	163	163	0.09	0.00	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
Cl3	0.000	1.683	1.400
Cl4	-1.458	-0.842	1.400
Cl5	1.458	-0.842	1.400
Cl6	0.000	-1.683	-1.400
Cl7	-1.458	0.842	-1.400
Cl8	1.458	0.842	-1.400

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5830	1.7897	1.7897	1.7897	2.7634	2.7634	2.7634
C2	1.5830		2.7634	2.7634	2.7634	1.7897	1.7897	1.7897
Cl3	1.7897	2.7634		2.9151	2.9151	4.3787	3.2673	3.2673
Cl4	1.7897	2.7634	2.9151		2.9151	3.2673	3.2673	4.3787
Cl5	1.7897	2.7634	2.9151	2.9151		3.2673	4.3787	3.2673
Cl6	2.7634	1.7897	4.3787	3.2673	3.2673		2.9151	2.9151
Cl7	2.7634	1.7897	3.2673	3.2673	4.3787	2.9151		2.9151
Cl8	2.7634	1.7897	3.2673	4.3787	3.2673	2.9151	2.9151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.884	C1	C2	Cl7	109.884
C1	C2	Cl8	109.884	C2	C1	Cl3	109.884
C2	C1	Cl4	109.884	C2	C1	Cl5	109.884
Cl3	C1	Cl4	109.055	Cl3	C1	Cl5	109.055
Cl4	C1	Cl5	109.055	Cl6	C2	Cl7	109.055
Cl6	C2	Cl8	109.055	Cl7	C2	Cl8	109.055

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/aug-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	-0.289
2	C	-0.289
3	Cl	0.096
4	Cl	0.096
5	Cl	0.096
6	Cl	0.096
7	Cl	0.096
8	Cl	0.096

<r²>	550.249
(<r²>)^1/2	23.457

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)