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	hartrees
Energy at 0K	-2837.390840
Energy at 298.15K
HF Energy	-2837.390840
Nuclear repulsion energy	994.101441

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	863	861	0.00	9.50	0.02	0.04
2	A_1g	394	393	0.00	30.91	0.03	0.05
3	A_1g	210	210	0.00	2.36	0.59	0.74
4	A_1u	77	77	0.00	0.00	0.00	0.00
5	A_2u	628	626	79.40	0.00	0.00	0.00
6	A_2u	353	352	0.24	0.00	0.00	0.00
7	E_g	751	749	0.00	12.80	0.75	0.86
7	E_g	751	749	0.00	12.79	0.75	0.86
8	E_g	307	306	0.00	12.24	0.75	0.86
8	E_g	307	306	0.00	12.24	0.75	0.86
9	E_g	209	208	0.00	5.22	0.75	0.86
9	E_g	209	208	0.00	5.22	0.75	0.86
10	E_u	664	663	262.62	0.00	0.00	0.00
10	E_u	664	663	262.68	0.00	0.00	0.00
11	E_u	262	262	0.28	0.00	0.00	0.00
11	E_u	262	262	0.28	0.00	0.00	0.00
12	E_u	155	155	0.35	0.00	0.00	0.00
12	E_u	155	155	0.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
C2	0.000	0.000	-0.801
Cl3	0.000	1.710	1.426
Cl4	-1.481	-0.855	1.426
Cl5	1.481	-0.855	1.426
Cl6	0.000	-1.710	-1.426
Cl7	-1.481	0.855	-1.426
Cl8	1.481	0.855	-1.426

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6019	1.8202	1.8202	1.8202	2.8072	2.8072	2.8072
C2	1.6019		2.8072	2.8072	2.8072	1.8202	1.8202	1.8202
Cl3	1.8202	2.8072		2.9612	2.9612	4.4522	3.3246	3.3246
Cl4	1.8202	2.8072	2.9612		2.9612	3.3246	3.3246	4.4522
Cl5	1.8202	2.8072	2.9612	2.9612		3.3246	4.4522	3.3246
Cl6	2.8072	1.8202	4.4522	3.3246	3.3246		2.9612	2.9612
Cl7	2.8072	1.8202	3.3246	3.3246	4.4522	2.9612		2.9612
Cl8	2.8072	1.8202	3.3246	4.4522	3.3246	2.9612	2.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.073	C1	C2	Cl7	110.073
C1	C2	Cl8	110.073	C2	C1	Cl3	110.073
C2	C1	Cl4	110.073	C2	C1	Cl5	110.073
Cl3	C1	Cl4	108.862	Cl3	C1	Cl5	108.862
Cl4	C1	Cl5	108.862	Cl6	C2	Cl7	108.862
Cl6	C2	Cl8	108.862	Cl7	C2	Cl8	108.862

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	Cl	0.041
4	Cl	0.041
5	Cl	0.041
6	Cl	0.041
7	Cl	0.041
8	Cl	0.041

<r²>	566.851
(<r²>)^1/2	23.809

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)