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	hartrees
Energy at 0K	-2836.233093
Energy at 298.15K
HF Energy	-2836.233093
Nuclear repulsion energy	1006.345385

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	905	894	0.00	7.99	0.02	0.05
2	A_1g	415	410	0.00	27.03	0.03	0.06
3	A_1g	216	213	0.00	2.03	0.60	0.75
4	A_1u	79	78	0.00	0.00	0.00	0.00
5	A_2u	652	644	76.91	0.00	0.00	0.00
6	A_2u	366	361	0.66	0.00	0.00	0.00
7	E_g	787	779	0.00	10.35	0.75	0.86
7	E_g	787	779	0.00	10.35	0.75	0.86
8	E_g	322	319	0.00	10.23	0.75	0.86
8	E_g	322	319	0.00	10.23	0.75	0.86
9	E_g	213	211	0.00	4.76	0.75	0.86
9	E_g	213	211	0.00	4.76	0.75	0.86
10	E_u	714	706	262.90	0.00	0.00	0.00
10	E_u	714	706	262.93	0.00	0.00	0.00
11	E_u	269	266	0.08	0.00	0.00	0.00
11	E_u	269	266	0.08	0.00	0.00	0.00
12	E_u	158	156	0.35	0.00	0.00	0.00
12	E_u	158	156	0.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
Cl3	0.000	1.691	1.405
Cl4	-1.464	-0.845	1.405
Cl5	1.464	-0.845	1.405
Cl6	0.000	-1.691	-1.405
Cl7	-1.464	0.845	-1.405
Cl8	1.464	0.845	-1.405

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5939	1.7968	1.7968	1.7968	2.7760	2.7760	2.7760
C2	1.5939		2.7760	2.7760	2.7760	1.7968	1.7968	1.7968
Cl3	1.7968	2.7760		2.9288	2.9288	4.3966	3.2790	3.2790
Cl4	1.7968	2.7760	2.9288		2.9288	3.2790	3.2790	4.3966
Cl5	1.7968	2.7760	2.9288	2.9288		3.2790	4.3966	3.2790
Cl6	2.7760	1.7968	4.3966	3.2790	3.2790		2.9288	2.9288
Cl7	2.7760	1.7968	3.2790	3.2790	4.3966	2.9288		2.9288
Cl8	2.7760	1.7968	3.2790	4.3966	3.2790	2.9288	2.9288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.771	C1	C2	Cl7	109.771
C1	C2	Cl8	109.771	C2	C1	Cl3	109.771
C2	C1	Cl4	109.771	C2	C1	Cl5	109.771
Cl3	C1	Cl4	109.170	Cl3	C1	Cl5	109.170
Cl4	C1	Cl5	109.170	Cl6	C2	Cl7	109.170
Cl6	C2	Cl8	109.170	Cl7	C2	Cl8	109.170

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.164
2	C	-0.164
3	Cl	0.055
4	Cl	0.055
5	Cl	0.055
6	Cl	0.055
7	Cl	0.055
8	Cl	0.055

<r²>	553.827
(<r²>)^1/2	23.534

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)