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	hartrees
Energy at 0K	-2837.530001
Energy at 298.15K
HF Energy	-2837.530001
Nuclear repulsion energy	1010.551983

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	944	910	0.00	7.36	0.08	0.15
2	A_1g	422	407	0.00	25.72	0.04	0.07
3	A_1g	217	209	0.00	1.91	0.61	0.76
4	A_1u	82	79	0.00	0.00	0.00	0.00
5	A_2u	665	641	78.17	0.00	0.00	0.00
6	A_2u	369	356	1.06	0.00	0.00	0.00
7	E_g	816	786	0.00	12.82	0.75	0.86
7	E_g	816	786	0.00	12.82	0.75	0.86
8	E_g	330	318	0.00	10.30	0.75	0.86
8	E_g	330	318	0.00	10.30	0.75	0.86
9	E_g	216	208	0.00	4.56	0.75	0.86
9	E_g	216	208	0.00	4.57	0.75	0.86
10	E_u	741	715	253.38	0.00	0.00	0.00
10	E_u	741	715	253.38	0.00	0.00	0.00
11	E_u	270	261	0.01	0.00	0.00	0.00
11	E_u	270	261	0.01	0.00	0.00	0.00
12	E_u	159	153	0.34	0.00	0.00	0.00
12	E_u	159	153	0.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
Cl3	0.000	1.685	1.397
Cl4	-1.460	-0.843	1.397
Cl5	1.460	-0.843	1.397
Cl6	0.000	-1.685	-1.397
Cl7	-1.460	0.843	-1.397
Cl8	1.460	0.843	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5842	1.7905	1.7905	1.7905	2.7624	2.7624	2.7624
C2	1.5842		2.7624	2.7624	2.7624	1.7905	1.7905	1.7905
Cl3	1.7905	2.7624		2.9192	2.9192	4.3776	3.2622	3.2622
Cl4	1.7905	2.7624	2.9192		2.9192	3.2622	3.2622	4.3776
Cl5	1.7905	2.7624	2.9192	2.9192		3.2622	4.3776	3.2622
Cl6	2.7624	1.7905	4.3776	3.2622	3.2622		2.9192	2.9192
Cl7	2.7624	1.7905	3.2622	3.2622	4.3776	2.9192		2.9192
Cl8	2.7624	1.7905	3.2622	4.3776	3.2622	2.9192	2.9192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.731	C1	C2	Cl7	109.731
C1	C2	Cl8	109.731	C2	C1	Cl3	109.731
C2	C1	Cl4	109.731	C2	C1	Cl5	109.731
Cl3	C1	Cl4	109.210	Cl3	C1	Cl5	109.210
Cl4	C1	Cl5	109.210	Cl6	C2	Cl7	109.210
Cl6	C2	Cl8	109.210	Cl7	C2	Cl8	109.210

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: TPSSh/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	-0.083
2	C	-0.083
3	Cl	0.028
4	Cl	0.028
5	Cl	0.028
6	Cl	0.028
7	Cl	0.028
8	Cl	0.028

<r²>	549.415
(<r²>)^1/2	23.440

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)