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	hartrees
Energy at 0K	-2837.376917
Energy at 298.15K	-2837.377691
HF Energy	-2837.376917
Nuclear repulsion energy	1017.312451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	981	933	0.00
2	A_1g	444	422	0.00
3	A_1g	227	216	0.00
4	A_1u	84	80	0.00
5	A_2u	696	662	64.85
6	A_2u	388	370	1.07
7	E_g	868	826	0.00
7	E_g	867	825	0.00
8	E_g	346	330	0.00
8	E_g	346	330	0.00
9	E_g	226	215	0.00
9	E_g	226	215	0.00
10	E_u	790	752	234.16
10	E_u	790	752	234.27
11	E_u	285	272	0.00
11	E_u	285	271	0.01
12	E_u	166	158	0.19
12	E_u	165	157	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.671	1.392
Cl4	-1.447	-0.835	1.392
Cl5	1.447	-0.835	1.392
Cl6	0.000	-1.671	-1.392
Cl7	-1.447	0.835	-1.392
Cl8	1.447	0.835	-1.392

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5880	1.7747	1.7747	1.7747	2.7515	2.7515	2.7515
C2	1.5880		2.7515	2.7515	2.7515	1.7747	1.7747	1.7747
Cl3	1.7747	2.7515		2.8942	2.8942	4.3496	3.2469	3.2469
Cl4	1.7747	2.7515	2.8942		2.8942	3.2469	3.2469	4.3496
Cl5	1.7747	2.7515	2.8942	2.8942		3.2469	4.3496	3.2469
Cl6	2.7515	1.7747	4.3496	3.2469	3.2469		2.8942	2.8942
Cl7	2.7515	1.7747	3.2469	3.2469	4.3496	2.8942		2.8942
Cl8	2.7515	1.7747	3.2469	4.3496	3.2469	2.8942	2.8942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.690	C1	C2	Cl7	109.690
C1	C2	Cl8	109.690	C2	C1	Cl3	109.690
C2	C1	Cl4	109.690	C2	C1	Cl5	109.690
Cl3	C1	Cl4	109.251	Cl3	C1	Cl5	109.251
Cl4	C1	Cl5	109.251	Cl6	C2	Cl7	109.251
Cl6	C2	Cl8	109.251	Cl7	C2	Cl8	109.251

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/6-31+G**

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	-0.399
2	C	-0.399
3	Cl	0.133
4	Cl	0.133
5	Cl	0.133
6	Cl	0.133
7	Cl	0.133
8	Cl	0.133

<r²>	543.466
(<r²>)^1/2	23.312

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)