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	hartrees
Energy at 0K	-2837.384382
Energy at 298.15K
HF Energy	-2837.384382
Nuclear repulsion energy	1005.771047

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	895	878	0.00	5.58	0.02	0.04
2	A_1g	412	404	0.00	29.54	0.03	0.06
3	A_1g	221	217	0.00	2.18	0.63	0.77
4	A_1u	85	83	0.00	0.00	0.00	0.00
5	A_2u	650	638	87.89	0.00	0.00	0.00
6	A_2u	370	363	0.39	0.00	0.00	0.00
7	E_g	781	766	0.00	8.68	0.75	0.86
7	E_g	781	766	0.00	8.68	0.75	0.86
8	E_g	322	316	0.00	10.24	0.75	0.86
8	E_g	322	316	0.00	10.24	0.75	0.86
9	E_g	221	217	0.00	4.72	0.75	0.86
9	E_g	221	217	0.00	4.72	0.75	0.86
10	E_u	703	690	295.18	0.00	0.00	0.00
10	E_u	703	690	295.15	0.00	0.00	0.00
11	E_u	277	271	0.11	0.00	0.00	0.00
11	E_u	277	271	0.11	0.00	0.00	0.00
12	E_u	164	161	0.36	0.00	0.00	0.00
12	E_u	164	161	0.36	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
C2	0.000	0.000	-0.802
Cl3	0.000	1.691	1.406
Cl4	-1.465	-0.846	1.406
Cl5	1.465	-0.846	1.406
Cl6	0.000	-1.691	-1.406
Cl7	-1.465	0.846	-1.406
Cl8	1.465	0.846	-1.406

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6043	1.7959	1.7959	1.7959	2.7816	2.7816	2.7816
C2	1.6043		2.7816	2.7816	2.7816	1.7959	1.7959	1.7959
Cl3	1.7959	2.7816		2.9294	2.9294	4.3990	3.2817	3.2817
Cl4	1.7959	2.7816	2.9294		2.9294	3.2817	3.2817	4.3990
Cl5	1.7959	2.7816	2.9294	2.9294		3.2817	4.3990	3.2817
Cl6	2.7816	1.7959	4.3990	3.2817	3.2817		2.9294	2.9294
Cl7	2.7816	1.7959	3.2817	3.2817	4.3990	2.9294		2.9294
Cl8	2.7816	1.7959	3.2817	4.3990	3.2817	2.9294	2.9294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.654	C1	C2	Cl7	109.654
C1	C2	Cl8	109.654	C2	C1	Cl3	109.654
C2	C1	Cl4	109.654	C2	C1	Cl5	109.654
Cl3	C1	Cl4	109.288	Cl3	C1	Cl5	109.288
Cl4	C1	Cl5	109.288	Cl6	C2	Cl7	109.288
Cl6	C2	Cl8	109.288	Cl7	C2	Cl8	109.288

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B97D3/6-31G*

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	-0.279
2	C	-0.279
3	Cl	0.093
4	Cl	0.093
5	Cl	0.093
6	Cl	0.093
7	Cl	0.093
8	Cl	0.093

<r²>	553.986
(<r²>)^1/2	23.537

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)