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	hartrees
Energy at 0K	-2837.136989
Energy at 298.15K
HF Energy	-2837.136989
Nuclear repulsion energy	1017.783000

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	992	944	0.00	6.85	0.32	0.48
2	A_1g	447	425	0.00	30.09	0.03	0.05
3	A_1g	228	217	0.00	2.93	0.34	0.51
4	A_1u	82	78	0.00	0.00	0.00	0.00
5	A_2u	699	666	57.90	0.00	0.00	0.00
6	A_2u	387	368	1.32	0.00	0.00	0.00
7	E_g	887	845	0.00	18.31	0.75	0.86
7	E_g	887	844	0.00	17.88	0.75	0.86
8	E_g	349	332	0.00	7.84	0.75	0.86
8	E_g	349	332	0.00	7.74	0.75	0.86
9	E_g	226	215	0.00	4.78	0.75	0.86
9	E_g	226	215	0.00	4.63	0.75	0.86
10	E_u	806	767	207.61	0.00	0.00	0.00
10	E_u	806	767	208.45	0.00	0.00	0.00
11	E_u	285	271	0.05	0.00	0.00	0.00
11	E_u	285	271	0.05	0.00	0.00	0.00
12	E_u	167	159	0.21	0.00	0.00	0.00
12	E_u	167	159	0.21	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	1.671	1.390
Cl4	-1.447	-0.835	1.390
Cl5	1.447	-0.835	1.390
Cl6	0.000	-1.671	-1.390
Cl7	-1.447	0.835	-1.390
Cl8	1.447	0.835	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5856	1.7745	1.7745	1.7745	2.7492	2.7492	2.7492
C2	1.5856		2.7492	2.7492	2.7492	1.7745	1.7745	1.7745
Cl3	1.7745	2.7492		2.8940	2.8940	4.3473	3.2441	3.2441
Cl4	1.7745	2.7492	2.8940		2.8940	3.2441	3.2441	4.3473
Cl5	1.7745	2.7492	2.8940	2.8940		3.2441	4.3473	3.2441
Cl6	2.7492	1.7745	4.3473	3.2441	3.2441		2.8940	2.8940
Cl7	2.7492	1.7745	3.2441	3.2441	4.3473	2.8940		2.8940
Cl8	2.7492	1.7745	3.2441	4.3473	3.2441	2.8940	2.8940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.679	C1	C2	Cl7	109.679
C1	C2	Cl8	109.679	C2	C1	Cl3	109.679
C2	C1	Cl4	109.679	C2	C1	Cl5	109.679
Cl3	C1	Cl4	109.262	Cl3	C1	Cl5	109.262
Cl4	C1	Cl5	109.262	Cl6	C2	Cl7	109.262
Cl6	C2	Cl8	109.262	Cl7	C2	Cl8	109.262

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: M06-2X/6-31+G**

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	-0.825
2	C	-0.825
3	Cl	0.275
4	Cl	0.275
5	Cl	0.275
6	Cl	0.275
7	Cl	0.275
8	Cl	0.275

	x	y	z
x	14.317	0.000	0.000
y	0.000	14.318	0.007
z	0.000	0.007	12.733

<r²>	543.289
(<r²>)^1/2	23.309

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)