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	hartrees
Energy at 0K	-2837.610891
Energy at 298.15K
HF Energy	-2837.610891
Nuclear repulsion energy	1011.875007

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	890	878	0.00	4.33	0.17	0.29
2	A_1g	413	407	0.00	26.63	0.02	0.04
3	A_1g	217	214	0.00	1.37	0.50	0.66
4	A_1u	81	80	0.00	0.00	0.00	0.00
5	A_2u	651	642	66.27	0.00	0.00	0.00
6	A_2u	367	362	0.19	0.00	0.00	0.00
7	E_g	773	762	0.00	10.41	0.75	0.86
7	E_g	773	762	0.00	10.40	0.75	0.86
8	E_g	320	316	0.00	8.14	0.75	0.86
8	E_g	320	316	0.00	8.15	0.75	0.86
9	E_g	217	214	0.00	3.55	0.75	0.86
9	E_g	217	214	0.00	3.55	0.75	0.86
10	E_u	699	690	248.14	0.00	0.00	0.00
10	E_u	699	690	248.08	0.00	0.00	0.00
11	E_u	271	267	0.25	0.00	0.00	0.00
11	E_u	271	267	0.25	0.00	0.00	0.00
12	E_u	161	159	0.17	0.00	0.00	0.00
12	E_u	161	159	0.17	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
C2	0.000	0.000	-0.798
Cl3	0.000	1.680	1.400
Cl4	-1.455	-0.840	1.400
Cl5	1.455	-0.840	1.400
Cl6	0.000	-1.680	-1.400
Cl7	-1.455	0.840	-1.400
Cl8	1.455	0.840	-1.400

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5965	1.7842	1.7842	1.7842	2.7664	2.7664	2.7664
C2	1.5965		2.7664	2.7664	2.7664	1.7842	1.7842	1.7842
Cl3	1.7842	2.7664		2.9094	2.9094	4.3731	3.2648	3.2648
Cl4	1.7842	2.7664	2.9094		2.9094	3.2648	3.2648	4.3731
Cl5	1.7842	2.7664	2.9094	2.9094		3.2648	4.3731	3.2648
Cl6	2.7664	1.7842	4.3731	3.2648	3.2648		2.9094	2.9094
Cl7	2.7664	1.7842	3.2648	3.2648	4.3731	2.9094		2.9094
Cl8	2.7664	1.7842	3.2648	4.3731	3.2648	2.9094	2.9094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.704	C1	C2	Cl7	109.704
C1	C2	Cl8	109.704	C2	C1	Cl3	109.704
C2	C1	Cl4	109.704	C2	C1	Cl5	109.704
Cl3	C1	Cl4	109.238	Cl3	C1	Cl5	109.238
Cl4	C1	Cl5	109.238	Cl6	C2	Cl7	109.238
Cl6	C2	Cl8	109.238	Cl7	C2	Cl8	109.238

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B97D3/Def2TZVPP

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	0.140
2	C	0.140
3	Cl	-0.047
4	Cl	-0.047
5	Cl	-0.047
6	Cl	-0.047
7	Cl	-0.047
8	Cl	-0.047

<r²>	547.911
(<r²>)^1/2	23.407

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)