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	hartrees
Energy at 0K	-2823.551212
Energy at 298.15K	-2823.551153
HF Energy	-2823.551212
Nuclear repulsion energy	973.384482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	942	937	0.00
2	A_1g	365	363	0.00
3	A_1g	199	198	0.00
4	A_1u	74	73	0.00
5	A_2u	590	586	80.56
6	A_2u	323	321	0.66
7	E_g	731	727	0.00
7	E_g	730	726	0.00
8	E_g	296	294	0.00
8	E_g	295	294	0.00
9	E_g	197	196	0.00
9	E_g	197	196	0.00
10	E_u	667	664	269.53
10	E_u	667	664	269.47
11	E_u	242	240	0.15
11	E_u	242	240	0.15
12	E_u	146	145	0.67
12	E_u	146	145	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
C2	0.000	0.000	-0.777
Cl3	0.000	1.764	1.431
Cl4	-1.527	-0.882	1.431
Cl5	1.527	-0.882	1.431
Cl6	0.000	-1.764	-1.431
Cl7	-1.527	0.882	-1.431
Cl8	1.527	0.882	-1.431

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5543	1.8809	1.8809	1.8809	2.8260	2.8260	2.8260
C2	1.5543		2.8260	2.8260	2.8260	1.8809	1.8809	1.8809
Cl3	1.8809	2.8260		3.0547	3.0547	4.5423	3.3617	3.3617
Cl4	1.8809	2.8260	3.0547		3.0547	3.3617	3.3617	4.5423
Cl5	1.8809	2.8260	3.0547	3.0547		3.3617	4.5423	3.3617
Cl6	2.8260	1.8809	4.5423	3.3617	3.3617		3.0547	3.0547
Cl7	2.8260	1.8809	3.3617	3.3617	4.5423	3.0547		3.0547
Cl8	2.8260	1.8809	3.3617	4.5423	3.3617	3.0547	3.0547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.340	C1	C2	Cl7	110.340
C1	C2	Cl8	110.340	C2	C1	Cl3	110.340
C2	C1	Cl4	110.340	C2	C1	Cl5	110.340
Cl3	C1	Cl4	108.588	Cl3	C1	Cl5	108.588
Cl4	C1	Cl5	108.588	Cl6	C2	Cl7	108.588
Cl6	C2	Cl8	108.588	Cl7	C2	Cl8	108.588

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/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	-0.516
2	C	-0.516
3	Cl	0.172
4	Cl	0.172
5	Cl	0.172
6	Cl	0.172
7	Cl	0.172
8	Cl	0.172

	x	y	z
x	13.309	0.000	0.000
y	0.000	13.309	-0.000
z	0.000	-0.000	9.655

<r²>	588.186
(<r²>)^1/2	24.253

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)