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	hartrees
Energy at 0K	-2823.703054
Energy at 298.15K	-2823.703338
HF Energy	-2823.703054
Nuclear repulsion energy	985.673911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1006	971	0.00
2	A_1g	389	375	0.00
3	A_1g	209	202	0.00
4	A_1u	78	75	0.00
5	A_2u	627	605	64.77
6	A_2u	342	330	1.02
7	E_g	788	761	0.00
7	E_g	788	761	0.00
8	E_g	317	306	0.00
8	E_g	317	306	0.00
9	E_g	208	201	0.00
9	E_g	208	201	0.00
10	E_u	720	695	227.77
10	E_u	720	695	227.73
11	E_u	255	246	0.42
11	E_u	255	246	0.42
12	E_u	155	149	0.66
12	E_u	155	149	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
Cl3	0.000	1.741	1.415
Cl4	-1.507	-0.870	1.415
Cl5	1.507	-0.870	1.415
Cl6	0.000	-1.741	-1.415
Cl7	-1.507	0.870	-1.415
Cl8	1.507	0.870	-1.415

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5396	1.8562	1.8562	1.8562	2.7931	2.7931	2.7931
C2	1.5396		2.7931	2.7931	2.7931	1.8562	1.8562	1.8562
Cl3	1.8562	2.7931		3.0148	3.0148	4.4859	3.3217	3.3217
Cl4	1.8562	2.7931	3.0148		3.0148	3.3217	3.3217	4.4859
Cl5	1.8562	2.7931	3.0148	3.0148		3.3217	4.4859	3.3217
Cl6	2.7931	1.8562	4.4859	3.3217	3.3217		3.0148	3.0148
Cl7	2.7931	1.8562	3.3217	3.3217	4.4859	3.0148		3.0148
Cl8	2.7931	1.8562	3.3217	4.4859	3.3217	3.0148	3.0148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.327	C1	C2	Cl7	110.327
C1	C2	Cl8	110.327	C2	C1	Cl3	110.327
C2	C1	Cl4	110.327	C2	C1	Cl5	110.327
Cl3	C1	Cl4	108.602	Cl3	C1	Cl5	108.602
Cl4	C1	Cl5	108.602	Cl6	C2	Cl7	108.602
Cl6	C2	Cl8	108.602	Cl7	C2	Cl8	108.602

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/3-21G

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	-0.570
2	C	-0.570
3	Cl	0.190
4	Cl	0.190
5	Cl	0.190
6	Cl	0.190
7	Cl	0.190
8	Cl	0.190

	x	y	z
x	12.587	0.000	0.000
y	0.000	12.587	-0.000
z	0.000	-0.000	8.897

<r²>	575.253
(<r²>)^1/2	23.984

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)