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	hartrees
Energy at 0K	-2824.396832
Energy at 298.15K	-2824.397319
HF Energy	-2824.396832
Nuclear repulsion energy	1005.271884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	905	871	0.00
2	A_1g	415	399	0.00
3	A_1g	220	212	0.00
4	A_1u	80	77	0.00
5	A_2u	661	636	55.19
6	A_2u	369	355	0.39
7	E_g	796	765	0.00
7	E_g	795	765	0.00
8	E_g	331	318	0.00
8	E_g	331	318	0.00
9	E_g	221	213	0.00
9	E_g	221	213	0.00
10	E_u	721	693	224.51
10	E_u	721	693	224.53
11	E_u	274	263	0.01
11	E_u	274	263	0.01
12	E_u	163	157	0.52
12	E_u	163	157	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
Cl3	0.000	1.696	1.402
Cl4	-1.469	-0.848	1.402
Cl5	1.469	-0.848	1.402
Cl6	0.000	-1.696	-1.402
Cl7	-1.469	0.848	-1.402
Cl8	1.469	0.848	-1.402

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5906	1.8009	1.8009	1.8009	2.7752	2.7752	2.7752
C2	1.5906		2.7752	2.7752	2.7752	1.8009	1.8009	1.8009
Cl3	1.8009	2.7752		2.9371	2.9371	4.4000	3.2761	3.2761
Cl4	1.8009	2.7752	2.9371		2.9371	3.2761	3.2761	4.4000
Cl5	1.8009	2.7752	2.9371	2.9371		3.2761	4.4000	3.2761
Cl6	2.7752	1.8009	4.4000	3.2761	3.2761		2.9371	2.9371
Cl7	2.7752	1.8009	3.2761	3.2761	4.4000	2.9371		2.9371
Cl8	2.7752	1.8009	3.2761	4.4000	3.2761	2.9371	2.9371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.673	C1	C2	Cl7	109.673
C1	C2	Cl8	109.673	C2	C1	Cl3	109.673
C2	C1	Cl4	109.673	C2	C1	Cl5	109.673
Cl3	C1	Cl4	109.269	Cl3	C1	Cl5	109.269
Cl4	C1	Cl5	109.269	Cl6	C2	Cl7	109.269
Cl6	C2	Cl8	109.269	Cl7	C2	Cl8	109.269

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3LYP/3-21G*

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	-0.361
2	C	-0.361
3	Cl	0.120
4	Cl	0.120
5	Cl	0.120
6	Cl	0.120
7	Cl	0.120
8	Cl	0.120

	x	y	z
x	12.503	0.000	0.000
y	0.000	12.503	-0.000
z	0.000	-0.000	10.025

<r²>	555.088
(<r²>)^1/2	23.560

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)