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	hartrees
Energy at 0K	-2836.477167
Energy at 298.15K
HF Energy	-2835.971748
Nuclear repulsion energy	1018.129012

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	984	984	0.00	3.49	0.22	0.36
2	A_1g	438	438	0.00	23.38	0.03	0.05
3	A_1g	224	224	0.00	1.22	0.54	0.70
4	A_1u	85	85	0.00	0.00	0.00	0.00
5	A_2u	691	691	55.16	0.00	0.37	0.54
6	A_2u	382	382	0.81	0.00	0.00	0.00
7	E_g	860	860	0.00	9.61	0.75	0.86
7	E_g	860	860	0.00	9.60	0.75	0.86
8	E_g	344	344	0.00	6.44	0.75	0.86
8	E_g	344	344	0.00	6.44	0.75	0.86
9	E_g	225	225	0.00	3.02	0.75	0.86
9	E_g	225	225	0.00	3.02	0.75	0.86
10	E_u	790	790	206.36	0.00	0.00	0.00
10	E_u	790	790	206.38	0.00	0.00	0.00
11	E_u	280	280	0.00	0.00	0.00	0.00
11	E_u	280	280	0.00	0.00	0.00	0.00
12	E_u	166	166	0.12	0.00	0.00	0.00
12	E_u	166	166	0.12	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
Cl3	0.000	1.670	1.390
Cl4	-1.446	-0.835	1.390
Cl5	1.446	-0.835	1.390
Cl6	0.000	-1.670	-1.390
Cl7	-1.446	0.835	-1.390
Cl8	1.446	0.835	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5818	1.7744	1.7744	1.7744	2.7471	2.7471	2.7471
C2	1.5818		2.7471	2.7471	2.7471	1.7744	1.7744	1.7744
Cl3	1.7744	2.7471		2.8926	2.8926	4.3461	3.2437	3.2437
Cl4	1.7744	2.7471	2.8926		2.8926	3.2437	3.2437	4.3461
Cl5	1.7744	2.7471	2.8926	2.8926		3.2437	4.3461	3.2437
Cl6	2.7471	1.7744	4.3461	3.2437	3.2437		2.8926	2.8926
Cl7	2.7471	1.7744	3.2437	3.2437	4.3461	2.8926		2.8926
Cl8	2.7471	1.7744	3.2437	4.3461	3.2437	2.8926	2.8926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.746	C1	C2	Cl7	109.746
C1	C2	Cl8	109.746	C2	C1	Cl3	109.746
C2	C1	Cl4	109.746	C2	C1	Cl5	109.746
Cl3	C1	Cl4	109.195	Cl3	C1	Cl5	109.195
Cl4	C1	Cl5	109.195	Cl6	C2	Cl7	109.195
Cl6	C2	Cl8	109.195	Cl7	C2	Cl8	109.195

All results from a given calculation for C₂Cl₆ (hexachloroethane)

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)