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	hartrees
Energy at 0K	-2837.216689
Energy at 298.15K	-2837.216910
HF Energy	-2837.216689
Nuclear repulsion energy	994.353181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	862	858	0.00
2	A_1g	399	397	0.00
3	A_1g	212	210	0.00
4	A_1u	76	76	0.00
5	A_2u	630	626	77.18
6	A_2u	357	355	0.29
7	E_g	757	753	0.00
7	E_g	757	753	0.00
8	E_g	310	309	0.00
8	E_g	310	309	0.00
9	E_g	210	209	0.00
9	E_g	210	208	0.00
10	E_u	673	670	266.10
10	E_u	673	669	266.08
11	E_u	266	264	0.19
11	E_u	265	264	0.20
12	E_u	154	154	0.24
12	E_u	154	153	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.807
C2	0.000	0.000	-0.807
Cl3	0.000	1.708	1.427
Cl4	-1.479	-0.854	1.427
Cl5	1.479	-0.854	1.427
Cl6	0.000	-1.708	-1.427
Cl7	-1.479	0.854	-1.427
Cl8	1.479	0.854	-1.427

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.6134	1.8171	1.8171	1.8171	2.8117	2.8117	2.8117
C2	1.6134		2.8117	2.8117	2.8117	1.8171	1.8171	1.8171
Cl3	1.8171	2.8117		2.9584	2.9584	4.4512	3.3257	3.3257
Cl4	1.8171	2.8117	2.9584		2.9584	3.3257	3.3257	4.4512
Cl5	1.8171	2.8117	2.9584	2.9584		3.3257	4.4512	3.3257
Cl6	2.8117	1.8171	4.4512	3.3257	3.3257		2.9584	2.9584
Cl7	2.8117	1.8171	3.3257	3.3257	4.4512	2.9584		2.9584
Cl8	2.8117	1.8171	3.3257	4.4512	3.3257	2.9584	2.9584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.954	C1	C2	Cl7	109.954
C1	C2	Cl8	109.954	C2	C1	Cl3	109.954
C2	C1	Cl4	109.954	C2	C1	Cl5	109.954
Cl3	C1	Cl4	108.985	Cl3	C1	Cl5	108.985
Cl4	C1	Cl5	108.985	Cl6	C2	Cl7	108.985
Cl6	C2	Cl8	108.985	Cl7	C2	Cl8	108.985

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: BLYP/6-31+G**

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	-0.459
2	C	-0.459
3	Cl	0.153
4	Cl	0.153
5	Cl	0.153
6	Cl	0.153
7	Cl	0.153
8	Cl	0.153

	x	y	z
x	15.960	0.000	0.000
y	0.000	15.959	-0.000
z	0.000	-0.000	14.303

<r²>	567.157
(<r²>)^1/2	23.815

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)