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	hartrees
Energy at 0K	-2837.480362
Energy at 298.15K
HF Energy	-2837.480362
Nuclear repulsion energy	1017.725518

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	985	942	0.00	5.04	0.35	0.52
2	A_1g	440	421	0.00	28.70	0.01	0.03
3	A_1g	223	214	0.00	1.31	0.28	0.44
4	A_1u	83	79	0.00	0.00	0.00	0.00
5	A_2u	697	667	49.06	0.00	0.00	0.00
6	A_2u	383	366	0.67	0.00	0.00	0.00
7	E_g	871	834	0.00	12.00	0.75	0.86
7	E_g	871	834	0.00	12.27	0.75	0.86
8	E_g	344	329	0.00	5.32	0.75	0.86
8	E_g	344	329	0.00	5.23	0.75	0.86
9	E_g	225	215	0.00	2.24	0.75	0.86
9	E_g	225	215	0.00	2.22	0.75	0.86
10	E_u	793	758	191.28	0.00	0.00	0.00
10	E_u	793	758	191.22	0.00	0.00	0.00
11	E_u	280	268	0.01	0.00	0.00	0.00
11	E_u	280	268	0.01	0.00	0.00	0.00
12	E_u	166	159	0.05	0.00	0.00	0.00
12	E_u	166	159	0.05	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.668	1.395
Cl4	-1.444	-0.834	1.395
Cl5	1.444	-0.834	1.395
Cl6	0.000	-1.668	-1.395
Cl7	-1.444	0.834	-1.395
Cl8	1.444	0.834	-1.395

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5825	1.7739	1.7739	1.7739	2.7501	2.7501	2.7501
C2	1.5825		2.7501	2.7501	2.7501	1.7739	1.7739	1.7739
Cl3	1.7739	2.7501		2.8888	2.8888	4.3492	3.2512	3.2512
Cl4	1.7739	2.7501	2.8888		2.8888	3.2512	3.2512	4.3492
Cl5	1.7739	2.7501	2.8888	2.8888		3.2512	4.3492	3.2512
Cl6	2.7501	1.7739	4.3492	3.2512	3.2512		2.8888	2.8888
Cl7	2.7501	1.7739	3.2512	3.2512	4.3492	2.8888		2.8888
Cl8	2.7501	1.7739	3.2512	4.3492	3.2512	2.8888	2.8888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.913	C1	C2	Cl7	109.913
C1	C2	Cl8	109.913	C2	C1	Cl3	109.913
C2	C1	Cl4	109.913	C2	C1	Cl5	109.913
Cl3	C1	Cl4	109.026	Cl3	C1	Cl5	109.026
Cl4	C1	Cl5	109.026	Cl6	C2	Cl7	109.026
Cl6	C2	Cl8	109.026	Cl7	C2	Cl8	109.026

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/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	0.801
2	C	0.801
3	Cl	-0.267
4	Cl	-0.267
5	Cl	-0.267
6	Cl	-0.267
7	Cl	-0.267
8	Cl	-0.267

	x	y	z
x	16.020	0.000	0.000
y	0.000	16.016	-0.004
z	0.000	-0.004	15.040

<r²>	542.816
(<r²>)^1/2	23.298

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)