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	hartrees
Energy at 0K	-2836.536690
Energy at 298.15K
HF Energy	-2836.536690
Nuclear repulsion energy	1022.473845

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	991	953	0.00	4.43	0.27	0.42
2	A_1g	444	426	0.00	28.62	0.01	0.03
3	A_1g	221	213	0.00	1.23	0.30	0.46
4	A_1u	82	79	0.00	0.00	0.00	0.00
5	A_2u	696	669	50.63	0.00	0.00	0.00
6	A_2u	383	368	0.68	0.00	0.00	0.00
7	E_g	861	828	0.00	12.14	0.75	0.86
7	E_g	861	828	0.00	12.20	0.75	0.86
8	E_g	344	331	0.00	5.19	0.75	0.86
8	E_g	344	331	0.00	5.19	0.75	0.86
9	E_g	223	214	0.00	2.28	0.75	0.86
9	E_g	223	214	0.00	2.28	0.75	0.86
10	E_u	792	761	203.03	0.00	0.00	0.00
10	E_u	792	761	203.05	0.00	0.00	0.00
11	E_u	278	267	0.02	0.00	0.00	0.00
11	E_u	278	267	0.02	0.00	0.00	0.00
12	E_u	163	157	0.05	0.00	0.00	0.00
12	E_u	163	157	0.05	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
Cl3	0.000	1.663	1.384
Cl4	-1.440	-0.832	1.384
Cl5	1.440	-0.832	1.384
Cl6	0.000	-1.663	-1.384
Cl7	-1.440	0.832	-1.384
Cl8	1.440	0.832	-1.384

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5755	1.7669	1.7669	1.7669	2.7354	2.7354	2.7354
C2	1.5755		2.7354	2.7354	2.7354	1.7669	1.7669	1.7669
Cl3	1.7669	2.7354		2.8809	2.8809	4.3274	3.2291	3.2291
Cl4	1.7669	2.7354	2.8809		2.8809	3.2291	3.2291	4.3274
Cl5	1.7669	2.7354	2.8809	2.8809		3.2291	4.3274	3.2291
Cl6	2.7354	1.7669	4.3274	3.2291	3.2291		2.8809	2.8809
Cl7	2.7354	1.7669	3.2291	3.2291	4.3274	2.8809		2.8809
Cl8	2.7354	1.7669	3.2291	4.3274	3.2291	2.8809	2.8809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.718	C1	C2	Cl7	109.718
C1	C2	Cl8	109.718	C2	C1	Cl3	109.718
C2	C1	Cl4	109.718	C2	C1	Cl5	109.718
Cl3	C1	Cl4	109.223	Cl3	C1	Cl5	109.223
Cl4	C1	Cl5	109.223	Cl6	C2	Cl7	109.223
Cl6	C2	Cl8	109.223	Cl7	C2	Cl8	109.223

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.749
2	C	0.749
3	Cl	-0.250
4	Cl	-0.250
5	Cl	-0.250
6	Cl	-0.250
7	Cl	-0.250
8	Cl	-0.250

	x	y	z
x	16.045	0.000	0.000
y	0.000	16.046	-0.000
z	0.000	-0.000	15.087

<r²>	537.979
(<r²>)^1/2	23.194

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)