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	hartrees
Energy at 0K	-2836.463422
Energy at 298.15K
HF Energy	-2836.082416
Nuclear repulsion energy	1011.264639

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	942	0.00	3.39	0.05	0.09
2	A_1g	433	415	0.00	23.41	0.04	0.08
3	A_1g	223	214	0.00	2.13	0.62	0.77
4	A_1u	85	81	0.00	0.00	0.00	0.00
5	A_2u	684	655	64.55	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	9.05	0.75	0.86
7	E_g	854	818	0.00	9.05	0.75	0.86
8	E_g	341	327	0.00	8.76	0.75	0.86
8	E_g	341	327	0.00	8.76	0.75	0.86
9	E_g	225	216	0.00	5.09	0.75	0.86
9	E_g	225	216	0.00	5.09	0.75	0.86
10	E_u	779	747	231.84	0.00	0.00	0.00
10	E_u	779	747	231.85	0.00	0.00	0.00
11	E_u	280	269	0.00	0.00	0.00	0.00
11	E_u	280	269	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	1.682	1.399
Cl4	-1.457	-0.841	1.399
Cl5	1.457	-0.841	1.399
Cl6	0.000	-1.682	-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		1.5870	1.7877	1.7877	1.7877	2.7632	2.7632	2.7632
C2	1.5870		2.7632	2.7632	2.7632	1.7877	1.7877	1.7877
Cl3	1.7877	2.7632		2.9136	2.9136	4.3754	3.2641	3.2641
Cl4	1.7877	2.7632	2.9136		2.9136	3.2641	3.2641	4.3754
Cl5	1.7877	2.7632	2.9136	2.9136		3.2641	4.3754	3.2641
Cl6	2.7632	1.7877	4.3754	3.2641	3.2641		2.9136	2.9136
Cl7	2.7632	1.7877	3.2641	3.2641	4.3754	2.9136		2.9136
Cl8	2.7632	1.7877	3.2641	4.3754	3.2641	2.9136	2.9136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.785	C1	C2	Cl7	109.785
C1	C2	Cl8	109.785	C2	C1	Cl3	109.785
C2	C1	Cl4	109.785	C2	C1	Cl5	109.785
Cl3	C1	Cl4	109.155	Cl3	C1	Cl5	109.155
Cl4	C1	Cl5	109.155	Cl6	C2	Cl7	109.155
Cl6	C2	Cl8	109.155	Cl7	C2	Cl8	109.155

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)