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	hartrees
Energy at 0K	-2836.450644
Energy at 298.15K
HF Energy	-2836.082394
Nuclear repulsion energy	1010.943725

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	982	940	0.00	3.39	0.05	0.09
2	A_1g	433	414	0.00	23.47	0.04	0.07
3	A_1g	223	214	0.00	2.14	0.62	0.77
4	A_1u	85	81	0.00	0.00	0.00	0.00
5	A_2u	683	654	64.73	0.00	0.00	0.00
6	A_2u	380	364	0.68	0.00	0.00	0.00
7	E_g	854	818	0.00	9.07	0.75	0.86
7	E_g	854	818	0.00	9.08	0.75	0.86
8	E_g	341	327	0.00	8.78	0.75	0.86
8	E_g	341	327	0.00	8.78	0.75	0.86
9	E_g	225	215	0.00	5.10	0.75	0.86
9	E_g	225	215	0.00	5.10	0.75	0.86
10	E_u	779	746	232.08	0.00	0.00	0.00
10	E_u	779	746	232.09	0.00	0.00	0.00
11	E_u	280	268	0.00	0.00	0.00	0.00
11	E_u	280	268	0.00	0.00	0.00	0.00
12	E_u	166	159	0.28	0.00	0.00	0.00
12	E_u	166	159	0.28	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.683	1.399
Cl4	-1.457	-0.841	1.399
Cl5	1.457	-0.841	1.399
Cl6	0.000	-1.683	-1.399
Cl7	-1.457	0.841	-1.399
Cl8	1.457	0.841	-1.399

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5876	1.7883	1.7883	1.7883	2.7641	2.7641	2.7641
C2	1.5876		2.7641	2.7641	2.7641	1.7883	1.7883	1.7883
Cl3	1.7883	2.7641		2.9145	2.9145	4.3768	3.2653	3.2653
Cl4	1.7883	2.7641	2.9145		2.9145	3.2653	3.2653	4.3768
Cl5	1.7883	2.7641	2.9145	2.9145		3.2653	4.3768	3.2653
Cl6	2.7641	1.7883	4.3768	3.2653	3.2653		2.9145	2.9145
Cl7	2.7641	1.7883	3.2653	3.2653	4.3768	2.9145		2.9145
Cl8	2.7641	1.7883	3.2653	4.3768	3.2653	2.9145	2.9145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.787	C1	C2	Cl7	109.787
C1	C2	Cl8	109.787	C2	C1	Cl3	109.787
C2	C1	Cl4	109.787	C2	C1	Cl5	109.787
Cl3	C1	Cl4	109.153	Cl3	C1	Cl5	109.153
Cl4	C1	Cl5	109.153	Cl6	C2	Cl7	109.153
Cl6	C2	Cl8	109.153	Cl7	C2	Cl8	109.153

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.186
2	C	-0.186
3	Cl	0.062
4	Cl	0.062
5	Cl	0.062
6	Cl	0.062
7	Cl	0.062
8	Cl	0.062

<r²>	549.205
(<r²>)^1/2	23.435

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)