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	hartrees
Energy at 0K	-2837.250867
Energy at 298.15K
HF Energy	-2837.250867
Nuclear repulsion energy	1018.118939

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	995	995	0.00	3.66	0.31	0.47
2	A_1g	444	444	0.00	22.18	0.03	0.05
3	A_1g	225	225	0.00	1.17	0.52	0.69
4	A_1u	84	84	0.00	0.00	0.00	0.00
5	A_2u	703	703	55.76	0.00	0.00	0.00
6	A_2u	385	385	1.03	0.00	0.00	0.00
7	E_g	885	885	0.00	9.05	0.75	0.86
7	E_g	885	885	0.00	9.06	0.75	0.86
8	E_g	347	347	0.00	6.03	0.75	0.86
8	E_g	347	347	0.00	6.02	0.75	0.86
9	E_g	226	226	0.00	2.87	0.75	0.86
9	E_g	226	226	0.00	2.86	0.75	0.86
10	E_u	810	810	205.32	0.00	0.00	0.00
10	E_u	810	810	205.35	0.00	0.00	0.00
11	E_u	282	282	0.01	0.00	0.00	0.00
11	E_u	282	282	0.01	0.00	0.00	0.00
12	E_u	167	167	0.10	0.00	0.00	0.00
12	E_u	167	167	0.10	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.667	1.395
Cl4	-1.444	-0.833	1.395
Cl5	1.444	-0.833	1.395
Cl6	0.000	-1.667	-1.395
Cl7	-1.444	0.833	-1.395
Cl8	1.444	0.833	-1.395

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5869	1.7722	1.7722	1.7722	2.7511	2.7511	2.7511
C2	1.5869		2.7511	2.7511	2.7511	1.7722	1.7722	1.7722
Cl3	1.7722	2.7511		2.8873	2.8873	4.3474	3.2502	3.2502
Cl4	1.7722	2.7511	2.8873		2.8873	3.2502	3.2502	4.3474
Cl5	1.7722	2.7511	2.8873	2.8873		3.2502	4.3474	3.2502
Cl6	2.7511	1.7722	4.3474	3.2502	3.2502		2.8873	2.8873
Cl7	2.7511	1.7722	3.2502	3.2502	4.3474	2.8873		2.8873
Cl8	2.7511	1.7722	3.2502	4.3474	3.2502	2.8873	2.8873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.845	C1	C2	Cl7	109.845
C1	C2	Cl8	109.845	C2	C1	Cl3	109.845
C2	C1	Cl4	109.845	C2	C1	Cl5	109.845
Cl3	C1	Cl4	109.095	Cl3	C1	Cl5	109.095
Cl4	C1	Cl5	109.095	Cl6	C2	Cl7	109.095
Cl6	C2	Cl8	109.095	Cl7	C2	Cl8	109.095

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.102
2	C	0.102
3	Cl	-0.034
4	Cl	-0.034
5	Cl	-0.034
6	Cl	-0.034
7	Cl	-0.034
8	Cl	-0.034

	x	y	z
x	13.752	0.000	0.000
y	0.000	13.747	-0.003
z	0.000	-0.003	12.368

<r²>	542.190
(<r²>)^1/2	23.285

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)