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	hartrees
Energy at 0K	-2836.492123
Energy at 298.15K
HF Energy	-2836.113463
Nuclear repulsion energy	1013.827613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	968	968	0.00
2	A_1g	435	435	0.00
3	A_1g	230	230	0.00
4	A_1u	89	89	0.00
5	A_2u	686	686	63.97
6	A_2u	386	386	0.26
7	E_g	859	859	0.00
7	E_g	859	859	0.00
8	E_g	345	345	0.00
8	E_g	345	345	0.00
9	E_g	231	231	0.00
9	E_g	231	231	0.00
10	E_u	775	775	239.63
10	E_u	775	775	239.65
11	E_u	289	289	0.14
11	E_u	289	289	0.14
12	E_u	171	171	0.32
12	E_u	171	171	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
Cl3	0.000	1.677	1.397
Cl4	-1.452	-0.838	1.397
Cl5	1.452	-0.838	1.397
Cl6	0.000	-1.677	-1.397
Cl7	-1.452	0.838	-1.397
Cl8	1.452	0.838	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5858	1.7822	1.7822	1.7822	2.7581	2.7581	2.7581
C2	1.5858		2.7581	2.7581	2.7581	1.7822	1.7822	1.7822
Cl3	1.7822	2.7581		2.9041	2.9041	4.3648	3.2585	3.2585
Cl4	1.7822	2.7581	2.9041		2.9041	3.2585	3.2585	4.3648
Cl5	1.7822	2.7581	2.9041	2.9041		3.2585	4.3648	3.2585
Cl6	2.7581	1.7822	4.3648	3.2585	3.2585		2.9041	2.9041
Cl7	2.7581	1.7822	3.2585	3.2585	4.3648	2.9041		2.9041
Cl8	2.7581	1.7822	3.2585	4.3648	3.2585	2.9041	2.9041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.814	C1	C2	Cl7	109.814
C1	C2	Cl8	109.814	C2	C1	Cl3	109.814
C2	C1	Cl4	109.814	C2	C1	Cl5	109.814
Cl3	C1	Cl4	109.126	Cl3	C1	Cl5	109.126
Cl4	C1	Cl5	109.126	Cl6	C2	Cl7	109.126
Cl6	C2	Cl8	109.126	Cl7	C2	Cl8	109.126

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B2PLYP/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	-0.281
2	C	-0.281
3	Cl	0.094
4	Cl	0.094
5	Cl	0.094
6	Cl	0.094
7	Cl	0.094
8	Cl	0.094

	x	y	z
x	13.190	0.000	0.000
y	0.000	13.190	-0.000
z	0.000	-0.000	10.452

<r²>	548.022
(<r²>)^1/2	23.410

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)