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	hartrees
Energy at 0K	-2824.251137
Energy at 298.15K	-2824.251257
HF Energy	-2824.251137
Nuclear repulsion energy	992.854524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	844	839	0.00
2	A_1g	389	387	0.00
3	A_1g	209	208	0.00
4	A_1u	75	75	0.00
5	A_2u	620	616	67.63
6	A_2u	350	347	0.16
7	E_g	730	725	0.00
7	E_g	730	725	0.00
8	E_g	307	305	0.00
8	E_g	307	305	0.00
9	E_g	210	208	0.00
9	E_g	210	208	0.00
10	E_u	658	654	263.22
10	E_u	658	654	263.26
11	E_u	260	258	0.03
11	E_u	260	258	0.03
12	E_u	154	153	0.60
12	E_u	154	153	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
C2	0.000	0.000	-0.803
Cl3	0.000	1.718	1.418
Cl4	-1.488	-0.859	1.418
Cl5	1.488	-0.859	1.418
Cl6	0.000	-1.718	-1.418
Cl7	-1.488	0.859	-1.418
Cl8	1.488	0.859	-1.418

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6069	1.8244	1.8244	1.8244	2.8080	2.8080	2.8080
C2	1.6069		2.8080	2.8080	2.8080	1.8244	1.8244	1.8244
Cl3	1.8244	2.8080		2.9754	2.9754	4.4547	3.3153	3.3153
Cl4	1.8244	2.8080	2.9754		2.9754	3.3153	3.3153	4.4547
Cl5	1.8244	2.8080	2.9754	2.9754		3.3153	4.4547	3.3153
Cl6	2.8080	1.8244	4.4547	3.3153	3.3153		2.9754	2.9754
Cl7	2.8080	1.8244	3.3153	3.3153	4.4547	2.9754		2.9754
Cl8	2.8080	1.8244	3.3153	4.4547	3.3153	2.9754	2.9754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.677	C1	C2	Cl7	109.677
C1	C2	Cl8	109.677	C2	C1	Cl3	109.677
C2	C1	Cl4	109.677	C2	C1	Cl5	109.677
Cl3	C1	Cl4	109.265	Cl3	C1	Cl5	109.265
Cl4	C1	Cl5	109.265	Cl6	C2	Cl7	109.265
Cl6	C2	Cl8	109.265	Cl7	C2	Cl8	109.265

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	-0.337
2	C	-0.337
3	Cl	0.112
4	Cl	0.112
5	Cl	0.112
6	Cl	0.112
7	Cl	0.112
8	Cl	0.112

	x	y	z
x	13.183	0.000	0.000
y	0.000	13.183	-0.000
z	0.000	-0.000	10.638

<r²>	567.500
(<r²>)^1/2	23.822

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)