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	hartrees
Energy at 0K	-2837.753180
Energy at 298.15K
HF Energy	-2837.753180
Nuclear repulsion energy	1022.234496

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	984	943	0.00	3.19	0.18	0.30
2	A_1g	444	426	0.00	22.66	0.04	0.08
3	A_1g	232	223	0.00	2.09	0.66	0.80
4	A_1u	93	89	0.00	0.00	0.00	0.00
5	A_2u	692	663	69.42	0.00	0.00	0.00
6	A_2u	387	371	0.53	0.00	0.00	0.00
7	E_g	864	828	0.00	11.96	0.75	0.86
7	E_g	863	827	0.00	12.04	0.75	0.86
8	E_g	348	334	0.00	9.06	0.75	0.86
8	E_g	348	334	0.00	9.07	0.75	0.86
9	E_g	232	222	0.00	4.93	0.75	0.86
9	E_g	232	222	0.00	4.93	0.75	0.86
10	E_u	790	758	258.70	0.00	0.00	0.00
10	E_u	790	758	258.65	0.00	0.00	0.00
11	E_u	288	276	0.08	0.00	0.00	0.00
11	E_u	288	276	0.08	0.00	0.00	0.00
12	E_u	172	165	0.38	0.00	0.00	0.00
12	E_u	172	165	0.38	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	1.666	1.380
Cl4	-1.443	-0.833	1.380
Cl5	1.443	-0.833	1.380
Cl6	0.000	-1.666	-1.380
Cl7	-1.443	0.833	-1.380
Cl8	1.443	0.833	-1.380

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5769	1.7681	1.7681	1.7681	2.7348	2.7348	2.7348
C2	1.5769		2.7348	2.7348	2.7348	1.7681	1.7681	1.7681
Cl3	1.7681	2.7348		2.8859	2.8859	4.3272	3.2242	3.2242
Cl4	1.7681	2.7348	2.8859		2.8859	3.2242	3.2242	4.3272
Cl5	1.7681	2.7348	2.8859	2.8859		3.2242	4.3272	3.2242
Cl6	2.7348	1.7681	4.3272	3.2242	3.2242		2.8859	2.8859
Cl7	2.7348	1.7681	3.2242	3.2242	4.3272	2.8859		2.8859
Cl8	2.7348	1.7681	3.2242	4.3272	3.2242	2.8859	2.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.551	C1	C2	Cl7	109.551
C1	C2	Cl8	109.551	C2	C1	Cl3	109.551
C2	C1	Cl4	109.551	C2	C1	Cl5	109.551
Cl3	C1	Cl4	109.391	Cl3	C1	Cl5	109.391
Cl4	C1	Cl5	109.391	Cl6	C2	Cl7	109.391
Cl6	C2	Cl8	109.391	Cl7	C2	Cl8	109.391

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B1B95/6-311G*

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	-0.379
2	C	-0.379
3	Cl	0.126
4	Cl	0.126
5	Cl	0.126
6	Cl	0.126
7	Cl	0.126
8	Cl	0.126

	x	y	z
x	13.157	0.000	0.000
y	0.000	13.158	0.001
z	0.000	0.001	10.537

<r²>	538.855
(<r²>)^1/2	23.213

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)