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	hartrees
Energy at 0K	-2832.812742
Energy at 298.15K	-2832.813892
HF Energy	-2832.812742
Nuclear repulsion energy	1020.540174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1099	994	0.00
2	A_g	967	875	0.00
3	A_g	967	875	0.00
4	A_g	465	421	0.00
5	A_g	369	333	0.00
6	A_g	369	333	0.00
7	A_g	243	220	0.00
8	A_g	243	220	0.00
9	A_g	238	215	0.00
10	A_u	871	788	181.57
11	A_u	871	788	181.57
12	A_u	747	676	55.11
13	A_u	407	368	0.84
14	A_u	301	272	0.00
15	A_u	301	272	0.00
16	A_u	178	161	0.04
17	A_u	178	161	0.04
18	A_u	90	82	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
Cl3	1.659	0.000	1.399
Cl4	-0.829	1.437	1.399
Cl5	-0.829	-1.437	1.399
Cl6	-1.659	0.000	-1.399
Cl7	0.829	1.437	-1.399
Cl8	0.829	-1.437	-1.399

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5750	1.7678	1.7678	1.7678	2.7442	2.7442	2.7442
C2	1.5750		2.7442	2.7442	2.7442	1.7678	1.7678	1.7678
Cl3	1.7678	2.7442		2.8732	2.8732	4.3395	3.2521	3.2521
Cl4	1.7678	2.7442	2.8732		2.8732	3.2521	3.2521	4.3395
Cl5	1.7678	2.7442	2.8732	2.8732		3.2521	4.3395	3.2521
Cl6	2.7442	1.7678	4.3395	3.2521	3.2521		2.8732	2.8732
Cl7	2.7442	1.7678	3.2521	3.2521	4.3395	2.8732		2.8732
Cl8	2.7442	1.7678	3.2521	4.3395	3.2521	2.8732	2.8732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.223	C1	C2	Cl7	110.223
C1	C2	Cl8	110.223	C2	C1	Cl3	110.223
C2	C1	Cl4	110.223	C2	C1	Cl5	110.223
Cl3	C1	Cl4	108.709	Cl3	C1	Cl5	108.709
Cl4	C1	Cl5	108.709	Cl6	C2	Cl7	108.709
Cl6	C2	Cl8	108.709	Cl7	C2	Cl8	108.709

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HF/daug-cc-pVTZ

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	0.943
2	C	0.943
3	Cl	-0.314
4	Cl	-0.314
5	Cl	-0.314
6	Cl	-0.314
7	Cl	-0.314
8	Cl	-0.314

<r²>	541.389
(<r²>)^1/2	23.268

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)