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	hartrees
Energy at 0K	-2837.473341
Energy at 298.15K
HF Energy	-2837.473341
Nuclear repulsion energy	998.929978

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	864	861	0.00	6.38	0.10	0.19
2	A_1g	396	395	0.00	38.24	0.01	0.02
3	A_1g	208	207	0.00	1.83	0.30	0.46
4	A_1u	75	75	0.00	0.00	0.00	0.00
5	A_2u	629	627	61.62	0.00	0.00	0.00
6	A_2u	352	351	0.10	0.00	0.00	0.00
7	E_g	745	742	0.00	14.19	0.75	0.86
7	E_g	745	742	0.00	14.08	0.75	0.86
8	E_g	307	306	0.00	7.91	0.75	0.86
8	E_g	307	306	0.00	7.88	0.75	0.86
9	E_g	208	207	0.00	2.88	0.75	0.86
9	E_g	208	207	0.00	2.89	0.75	0.86
10	E_u	664	662	231.86	0.00	0.00	0.00
10	E_u	664	662	231.82	0.00	0.00	0.00
11	E_u	261	260	0.39	0.00	0.00	0.00
11	E_u	261	260	0.39	0.00	0.00	0.00
12	E_u	153	153	0.11	0.00	0.00	0.00
12	E_u	153	153	0.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
C2	0.000	0.000	-0.800
Cl3	0.000	1.700	1.421
Cl4	-1.472	-0.850	1.421
Cl5	1.472	-0.850	1.421
Cl6	0.000	-1.700	-1.421
Cl7	-1.472	0.850	-1.421
Cl8	1.472	0.850	-1.421

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5999	1.8099	1.8099	1.8099	2.7966	2.7966	2.7966
C2	1.5999		2.7966	2.7966	2.7966	1.8099	1.8099	1.8099
Cl3	1.8099	2.7966		2.9448	2.9448	4.4310	3.3109	3.3109
Cl4	1.8099	2.7966	2.9448		2.9448	3.3109	3.3109	4.4310
Cl5	1.8099	2.7966	2.9448	2.9448		3.3109	4.4310	3.3109
Cl6	2.7966	1.8099	4.4310	3.3109	3.3109		2.9448	2.9448
Cl7	2.7966	1.8099	3.3109	3.3109	4.4310	2.9448		2.9448
Cl8	2.7966	1.8099	3.3109	4.4310	3.3109	2.9448	2.9448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.054	C1	C2	Cl7	110.054
C1	C2	Cl8	110.054	C2	C1	Cl3	110.054
C2	C1	Cl4	110.054	C2	C1	Cl5	110.054
Cl3	C1	Cl4	108.883	Cl3	C1	Cl5	108.883
Cl4	C1	Cl5	108.883	Cl6	C2	Cl7	108.883
Cl6	C2	Cl8	108.883	Cl7	C2	Cl8	108.883

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/aug-cc-pVTZ

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	0.772
2	C	0.772
3	Cl	-0.257
4	Cl	-0.257
5	Cl	-0.257
6	Cl	-0.257
7	Cl	-0.257
8	Cl	-0.257

	x	y	z
x	17.474	0.000	0.000
y	0.000	17.475	0.001
z	0.000	0.001	16.411

<r²>	562.097
(<r²>)^1/2	23.709

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)