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	hartrees
Energy at 0K	-2824.273885
Energy at 298.15K
HF Energy	-2824.273885
Nuclear repulsion energy	1012.282498

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	948	899	0.00	3.33	0.26	0.41
2	A_1g	435	412	0.00	24.61	0.05	0.09
3	A_1g	228	216	0.00	1.87	0.65	0.79
4	A_1u	85	80	0.00	0.00	0.00	0.00
5	A_2u	693	657	44.31	0.00	0.00	0.00
6	A_2u	383	363	0.63	0.00	0.00	0.00
7	E_g	857	812	0.00	9.78	0.75	0.86
7	E_g	857	812	0.00	9.79	0.75	0.86
8	E_g	347	329	0.00	9.20	0.75	0.86
8	E_g	347	329	0.00	9.20	0.75	0.86
9	E_g	229	217	0.00	4.85	0.75	0.86
9	E_g	229	217	0.00	4.85	0.75	0.86
10	E_u	782	741	191.51	0.00	0.00	0.00
10	E_u	782	741	191.31	0.00	0.00	0.00
11	E_u	283	268	0.12	0.00	0.00	0.00
11	E_u	283	268	0.12	0.00	0.00	0.00
12	E_u	170	161	0.45	0.00	0.00	0.00
12	E_u	170	161	0.45	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
Cl3	0.000	1.683	1.393
Cl4	-1.458	-0.842	1.393
Cl5	1.458	-0.842	1.393
Cl6	0.000	-1.683	-1.393
Cl7	-1.458	0.842	-1.393
Cl8	1.458	0.842	-1.393

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5873	1.7867	1.7867	1.7867	2.7593	2.7593	2.7593
C2	1.5873		2.7593	2.7593	2.7593	1.7867	1.7867	1.7867
Cl3	1.7867	2.7593		2.9156	2.9156	4.3696	3.2546	3.2546
Cl4	1.7867	2.7593	2.9156		2.9156	3.2546	3.2546	4.3696
Cl5	1.7867	2.7593	2.9156	2.9156		3.2546	4.3696	3.2546
Cl6	2.7593	1.7867	4.3696	3.2546	3.2546		2.9156	2.9156
Cl7	2.7593	1.7867	3.2546	3.2546	4.3696	2.9156		2.9156
Cl8	2.7593	1.7867	3.2546	4.3696	3.2546	2.9156	2.9156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.591	C1	C2	Cl7	109.591
C1	C2	Cl8	109.591	C2	C1	Cl3	109.591
C2	C1	Cl4	109.591	C2	C1	Cl5	109.591
Cl3	C1	Cl4	109.352	Cl3	C1	Cl5	109.352
Cl4	C1	Cl5	109.352	Cl6	C2	Cl7	109.352
Cl6	C2	Cl8	109.352	Cl7	C2	Cl8	109.352

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: wB97X-D/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	-0.391
2	C	-0.391
3	Cl	0.130
4	Cl	0.130
5	Cl	0.130
6	Cl	0.130
7	Cl	0.130
8	Cl	0.130

	x	y	z
x	12.070	0.000	0.000
y	0.000	12.066	-0.002
z	0.000	-0.002	9.634

<r²>	548.313
(<r²>)^1/2	23.416

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)