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	hartrees
Energy at 0K	-2837.072235
Energy at 298.15K
HF Energy	-2837.072235
Nuclear repulsion energy	992.309233

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	1035	1035	0.00	15.01	0.01	0.02
2	A_1g	420	420	0.00	31.24	0.05	0.10
3	A_1g	220	220	0.00	3.01	0.64	0.78
4	A_1u	80	80	0.00	0.00	0.00	0.00
5	A_2u	673	673	61.06	0.00	0.00	0.00
6	A_2u	369	369	1.66	0.00	0.00	0.00
7	E_g	848	848	0.00	19.88	0.75	0.86
7	E_g	847	847	0.00	19.88	0.75	0.86
8	E_g	339	339	0.00	12.84	0.75	0.86
8	E_g	339	339	0.00	12.83	0.75	0.86
9	E_g	219	219	0.00	6.95	0.75	0.86
9	E_g	219	219	0.00	6.95	0.75	0.86
10	E_u	769	769	206.75	0.00	0.00	0.00
10	E_u	769	769	206.98	0.00	0.00	0.00
11	E_u	275	275	0.64	0.00	0.00	0.00
11	E_u	275	275	0.64	0.00	0.00	0.00
12	E_u	161	161	0.63	0.00	0.00	0.00
12	E_u	161	161	0.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
Cl3	0.000	1.720	1.419
Cl4	-1.489	-0.860	1.419
Cl5	1.489	-0.860	1.419
Cl6	0.000	-1.720	-1.419
Cl7	-1.489	0.860	-1.419
Cl8	1.489	0.860	-1.419

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5574	1.8350	1.8350	1.8350	2.7903	2.7903	2.7903
C2	1.5574		2.7903	2.7903	2.7903	1.8350	1.8350	1.8350
Cl3	1.8350	2.7903		2.9787	2.9787	4.4587	3.3177	3.3177
Cl4	1.8350	2.7903	2.9787		2.9787	3.3177	3.3177	4.4587
Cl5	1.8350	2.7903	2.9787	2.9787		3.3177	4.4587	3.3177
Cl6	2.7903	1.8350	4.4587	3.3177	3.3177		2.9787	2.9787
Cl7	2.7903	1.8350	3.3177	3.3177	4.4587	2.9787		2.9787
Cl8	2.7903	1.8350	3.3177	4.4587	3.3177	2.9787	2.9787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.409	C1	C2	Cl7	110.409
C1	C2	Cl8	110.409	C2	C1	Cl3	110.409
C2	C1	Cl4	110.409	C2	C1	Cl5	110.409
Cl3	C1	Cl4	108.517	Cl3	C1	Cl5	108.517
Cl4	C1	Cl5	108.517	Cl6	C2	Cl7	108.517
Cl6	C2	Cl8	108.517	Cl7	C2	Cl8	108.517

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/6-31G

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	-0.565
2	C	-0.565
3	Cl	0.188
4	Cl	0.188
5	Cl	0.188
6	Cl	0.188
7	Cl	0.188
8	Cl	0.188

	x	y	z
x	12.400	0.000	0.000
y	0.000	12.396	-0.002
z	0.000	-0.002	8.968

<r²>	568.767
(<r²>)^1/2	23.849

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)