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	hartrees
Energy at 0K	-2836.550371
Energy at 298.15K
HF Energy	-2836.109491
Nuclear repulsion energy	1011.488929

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	974	974	0.00	6.04	0.14	0.24
2	A_1g	431	431	0.00	23.42	0.04	0.08
3	A_1g	226	226	0.00	1.80	0.60	0.75
4	A_1u	85	85	0.00	0.00	0.00	0.00
5	A_2u	685	685	62.99	0.00	0.00	0.00
6	A_2u	379	379	0.81	0.00	0.00	0.00
7	E_g	857	857	0.00	12.98	0.75	0.86
7	E_g	857	857	0.00	12.97	0.75	0.86
8	E_g	340	340	0.00	9.95	0.75	0.86
8	E_g	340	340	0.00	9.95	0.75	0.86
9	E_g	224	224	0.00	4.48	0.75	0.86
9	E_g	224	224	0.00	4.48	0.75	0.86
10	E_u	769	769	213.84	0.00	0.00	0.00
10	E_u	769	769	213.87	0.00	0.00	0.00
11	E_u	281	281	0.00	0.00	0.00	0.00
11	E_u	281	281	0.00	0.00	0.00	0.00
12	E_u	167	167	0.28	0.00	0.00	0.00
12	E_u	167	167	0.28	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
Cl3	0.000	1.682	1.398
Cl4	-1.457	-0.841	1.398
Cl5	1.457	-0.841	1.398
Cl6	0.000	-1.682	-1.398
Cl7	-1.457	0.841	-1.398
Cl8	1.457	0.841	-1.398

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5799	1.7886	1.7886	1.7886	2.7601	2.7601	2.7601
C2	1.5799		2.7601	2.7601	2.7601	1.7886	1.7886	1.7886
Cl3	1.7886	2.7601		2.9131	2.9131	4.3746	3.2637	3.2637
Cl4	1.7886	2.7601	2.9131		2.9131	3.2637	3.2637	4.3746
Cl5	1.7886	2.7601	2.9131	2.9131		3.2637	4.3746	3.2637
Cl6	2.7601	1.7886	4.3746	3.2637	3.2637		2.9131	2.9131
Cl7	2.7601	1.7886	3.2637	3.2637	4.3746	2.9131		2.9131
Cl8	2.7601	1.7886	3.2637	4.3746	3.2637	2.9131	2.9131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.890	C1	C2	Cl7	109.890
C1	C2	Cl8	109.890	C2	C1	Cl3	109.890
C2	C1	Cl4	109.890	C2	C1	Cl5	109.890
Cl3	C1	Cl4	109.049	Cl3	C1	Cl5	109.049
Cl4	C1	Cl5	109.049	Cl6	C2	Cl7	109.049
Cl6	C2	Cl8	109.049	Cl7	C2	Cl8	109.049

All results from a given calculation for C₂Cl₆ (hexachloroethane)

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)