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	hartrees
Energy at 0K	-2837.475932
Energy at 298.15K
HF Energy	-2837.475932
Nuclear repulsion energy	1006.920614

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	954	925	0.00	4.66	0.02	0.04
2	A_1g	424	411	0.00	25.41	0.03	0.07
3	A_1g	220	213	0.00	2.29	0.61	0.76
4	A_1u	82	79	0.00	0.00	0.00	0.00
5	A_2u	671	650	72.56	0.00	0.00	0.00
6	A_2u	373	362	0.58	0.00	0.00	0.00
7	E_g	825	800	0.00	9.78	0.75	0.86
7	E_g	825	800	0.00	9.78	0.75	0.86
8	E_g	332	322	0.00	9.29	0.75	0.86
8	E_g	332	322	0.00	9.29	0.75	0.86
9	E_g	221	214	0.00	5.23	0.75	0.86
9	E_g	221	214	0.00	5.23	0.75	0.86
10	E_u	748	726	251.02	0.00	0.00	0.00
10	E_u	748	726	251.02	0.00	0.00	0.00
11	E_u	275	267	0.01	0.00	0.00	0.00
11	E_u	275	267	0.01	0.00	0.00	0.00
12	E_u	163	158	0.28	0.00	0.00	0.00
12	E_u	163	158	0.28	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
Cl3	0.000	1.688	1.406
Cl4	-1.462	-0.844	1.406
Cl5	1.462	-0.844	1.406
Cl6	0.000	-1.688	-1.406
Cl7	-1.462	0.844	-1.406
Cl8	1.462	0.844	-1.406

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5915	1.7954	1.7954	1.7954	2.7749	2.7749	2.7749
C2	1.5915		2.7749	2.7749	2.7749	1.7954	1.7954	1.7954
Cl3	1.7954	2.7749		2.9243	2.9243	4.3949	3.2808	3.2808
Cl4	1.7954	2.7749	2.9243		2.9243	3.2808	3.2808	4.3949
Cl5	1.7954	2.7749	2.9243	2.9243		3.2808	4.3949	3.2808
Cl6	2.7749	1.7954	4.3949	3.2808	3.2808		2.9243	2.9243
Cl7	2.7749	1.7954	3.2808	3.2808	4.3949	2.9243		2.9243
Cl8	2.7749	1.7954	3.2808	4.3949	3.2808	2.9243	2.9243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.887	C1	C2	Cl7	109.887
C1	C2	Cl8	109.887	C2	C1	Cl3	109.887
C2	C1	Cl4	109.887	C2	C1	Cl5	109.887
Cl3	C1	Cl4	109.052	Cl3	C1	Cl5	109.052
Cl4	C1	Cl5	109.052	Cl6	C2	Cl7	109.052
Cl6	C2	Cl8	109.052	Cl7	C2	Cl8	109.052

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.177
2	C	-0.177
3	Cl	0.059
4	Cl	0.059
5	Cl	0.059
6	Cl	0.059
7	Cl	0.059
8	Cl	0.059

<r²>	552.997
(<r²>)^1/2	23.516

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)