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	hartrees
Energy at 0K	-100.706096
Energy at 298.15K
HF Energy	-100.706096
Nuclear repulsion energy	200.460350

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	1002	1002	0.00	21.04	0.01	0.03
2	A_1g	413	413	0.00	33.51	0.05	0.10
3	A_1g	218	218	0.00	4.42	0.65	0.79
4	A_1u	80	80	0.00	0.00	0.00	0.00
5	A_2u	662	662	70.67	0.00	0.00	0.00
6	A_2u	369	369	1.30	0.00	0.00	0.00
7	E_g	858	858	0.00	21.51	0.75	0.86
7	E_g	858	858	0.00	21.50	0.75	0.86
8	E_g	337	337	0.00	16.47	0.75	0.86
8	E_g	337	337	0.00	16.48	0.75	0.86
9	E_g	218	218	0.00	10.32	0.75	0.86
9	E_g	218	218	0.00	10.32	0.75	0.86
10	E_u	774	774	213.34	0.00	0.00	0.00
10	E_u	774	774	213.46	0.00	0.00	0.00
11	E_u	278	278	0.18	0.00	0.00	0.00
11	E_u	278	278	0.18	0.00	0.00	0.00
12	E_u	160	160	0.54	0.00	0.00	0.00
12	E_u	160	160	0.54	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
C2	0.000	0.000	-0.800
Cl3	0.000	1.731	1.438
Cl4	-1.499	-0.865	1.438
Cl5	1.499	-0.865	1.438
Cl6	0.000	-1.731	-1.438
Cl7	-1.499	0.865	-1.438
Cl8	1.499	0.865	-1.438

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5995	1.8446	1.8446	1.8446	2.8287	2.8287	2.8287
C2	1.5995		2.8287	2.8287	2.8287	1.8446	1.8446	1.8446
Cl3	1.8446	2.8287		2.9977	2.9977	4.5000	3.3562	3.3562
Cl4	1.8446	2.8287	2.9977		2.9977	3.3562	3.3562	4.5000
Cl5	1.8446	2.8287	2.9977	2.9977		3.3562	4.5000	3.3562
Cl6	2.8287	1.8446	4.5000	3.3562	3.3562		2.9977	2.9977
Cl7	2.8287	1.8446	3.3562	3.3562	4.5000	2.9977		2.9977
Cl8	2.8287	1.8446	3.3562	4.5000	3.3562	2.9977	2.9977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.236	C1	C2	Cl7	110.236
C1	C2	Cl8	110.236	C2	C1	Cl3	110.236
C2	C1	Cl4	110.236	C2	C1	Cl5	110.236
Cl3	C1	Cl4	108.696	Cl3	C1	Cl5	108.696
Cl4	C1	Cl5	108.696	Cl6	C2	Cl7	108.696
Cl6	C2	Cl8	108.696	Cl7	C2	Cl8	108.696

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/CEP-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	-0.541
2	C	-0.541
3	Cl	0.180
4	Cl	0.180
5	Cl	0.180
6	Cl	0.180
7	Cl	0.180
8	Cl	0.180

	x	y	z
x	12.584	0.000	0.000
y	0.000	12.587	-0.003
z	0.000	-0.003	8.126

<r²>	269.957
(<r²>)^1/2	16.430

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)