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	hartrees
Energy at 0K	-2822.401621
Energy at 298.15K
HF Energy	-2822.401621
Nuclear repulsion energy	986.399352

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	990	981	0.00	33.74	0.08	0.14
2	A_1g	386	383	0.00	37.59	0.03	0.06
3	A_1g	207	205	0.00	3.63	0.68	0.81
4	A_1u	79	78	0.00	0.00	0.00	0.00
5	A_2u	614	608	76.87	0.00	0.00	0.00
6	A_2u	338	335	1.00	0.00	0.00	0.00
7	E_g	757	751	0.00	18.16	0.75	0.86
7	E_g	757	751	0.00	18.15	0.75	0.86
8	E_g	312	309	0.00	12.10	0.75	0.86
8	E_g	312	309	0.00	12.10	0.75	0.86
9	E_g	205	203	0.00	8.04	0.75	0.86
9	E_g	205	203	0.00	8.04	0.75	0.86
10	E_u	710	703	278.71	0.00	0.00	0.00
10	E_u	710	703	278.71	0.00	0.00	0.00
11	E_u	251	249	0.34	0.00	0.00	0.00
11	E_u	251	249	0.34	0.00	0.00	0.00
12	E_u	152	150	0.78	0.00	0.00	0.00
12	E_u	152	150	0.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
Cl3	0.000	1.744	1.406
Cl4	-1.510	-0.872	1.406
Cl5	1.510	-0.872	1.406
Cl6	0.000	-1.744	-1.406
Cl7	-1.510	0.872	-1.406
Cl8	1.510	0.872	-1.406

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5465	1.8551	1.8551	1.8551	2.7913	2.7913	2.7913
C2	1.5465		2.7913	2.7913	2.7913	1.8551	1.8551	1.8551
Cl3	1.8551	2.7913		3.0202	3.0202	4.4804	3.3094	3.3094
Cl4	1.8551	2.7913	3.0202		3.0202	3.3094	3.3094	4.4804
Cl5	1.8551	2.7913	3.0202	3.0202		3.3094	4.4804	3.3094
Cl6	2.7913	1.8551	4.4804	3.3094	3.3094		3.0202	3.0202
Cl7	2.7913	1.8551	3.3094	3.3094	4.4804	3.0202		3.0202
Cl8	2.7913	1.8551	3.3094	4.4804	3.3094	3.0202	3.0202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.955	C1	C2	Cl7	109.955
C1	C2	Cl8	109.955	C2	C1	Cl3	109.955
C2	C1	Cl4	109.955	C2	C1	Cl5	109.955
Cl3	C1	Cl4	108.983	Cl3	C1	Cl5	108.983
Cl4	C1	Cl5	108.983	Cl6	C2	Cl7	108.983
Cl6	C2	Cl8	108.983	Cl7	C2	Cl8	108.983

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: PBEPBE/3-21G

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	-0.614
2	C	-0.614
3	Cl	0.205
4	Cl	0.205
5	Cl	0.205
6	Cl	0.205
7	Cl	0.205
8	Cl	0.205

<r²>	573.849
(<r²>)^1/2	23.955

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)