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	hartrees
Energy at 0K	-2832.765883
Energy at 298.15K
HF Energy	-2832.765883
Nuclear repulsion energy	1021.972497

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	1095	993	0.00	9.15	0.51	0.68
2	A_1g	467	423	0.00	23.05	0.03	0.06
3	A_1g	239	217	0.00	1.07	0.45	0.62
4	A_1u	91	82	0.00	0.00	0.00	0.00
5	A_2u	750	680	57.99	0.00	0.00	0.00
6	A_2u	409	371	0.88	0.00	0.00	0.00
7	E_g	971	880	0.00	21.83	0.75	0.86
7	E_g	971	880	0.00	21.83	0.75	0.86
8	E_g	370	335	0.00	7.16	0.75	0.86
8	E_g	370	335	0.00	7.16	0.75	0.86
9	E_g	244	221	0.00	2.90	0.75	0.86
9	E_g	244	221	0.00	2.90	0.75	0.86
10	E_u	874	793	189.67	0.00	0.00	0.00
10	E_u	874	793	189.67	0.00	0.00	0.00
11	E_u	302	274	0.00	0.00	0.00	0.00
11	E_u	302	274	0.00	0.00	0.00	0.00
12	E_u	179	162	0.07	0.00	0.00	0.00
12	E_u	179	162	0.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
Cl3	0.000	1.656	1.397
Cl4	-1.434	-0.828	1.397
Cl5	1.434	-0.828	1.397
Cl6	0.000	-1.656	-1.397
Cl7	-1.434	0.828	-1.397
Cl8	1.434	0.828	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5770	1.7644	1.7644	1.7644	2.7423	2.7423	2.7423
C2	1.5770		2.7423	2.7423	2.7423	1.7644	1.7644	1.7644
Cl3	1.7644	2.7423		2.8684	2.8684	4.3336	3.2484	3.2484
Cl4	1.7644	2.7423	2.8684		2.8684	3.2484	3.2484	4.3336
Cl5	1.7644	2.7423	2.8684	2.8684		3.2484	4.3336	3.2484
Cl6	2.7423	1.7644	4.3336	3.2484	3.2484		2.8684	2.8684
Cl7	2.7423	1.7644	3.2484	3.2484	4.3336	2.8684		2.8684
Cl8	2.7423	1.7644	3.2484	4.3336	3.2484	2.8684	2.8684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.184	C1	C2	Cl7	110.184
C1	C2	Cl8	110.184	C2	C1	Cl3	110.184
C2	C1	Cl4	110.184	C2	C1	Cl5	110.184
Cl3	C1	Cl4	108.749	Cl3	C1	Cl5	108.749
Cl4	C1	Cl5	108.749	Cl6	C2	Cl7	108.749
Cl6	C2	Cl8	108.749	Cl7	C2	Cl8	108.749

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HF/Def2TZVPP

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	0.155
2	C	0.155
3	Cl	-0.052
4	Cl	-0.052
5	Cl	-0.052
6	Cl	-0.052
7	Cl	-0.052
8	Cl	-0.052

<r²>	539.978
(<r²>)^1/2	23.237

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)