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	hartrees
Energy at 0K	-2836.240892
Energy at 298.15K
HF Energy	-2836.240892
Nuclear repulsion energy	993.374944

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	1039	994	0.00	21.85	0.03	0.06
2	A_1g	412	394	0.00	33.79	0.04	0.08
3	A_1g	221	211	0.00	3.11	0.66	0.79
4	A_1u	84	80	0.00	0.00	0.00	0.00
5	A_2u	658	630	69.67	0.00	0.00	0.00
6	A_2u	364	348	1.36	0.00	0.00	0.00
7	E_g	813	778	0.00	20.57	0.75	0.86
7	E_g	813	778	0.00	20.57	0.75	0.86
8	E_g	334	320	0.00	13.23	0.75	0.86
8	E_g	334	320	0.00	13.23	0.75	0.86
9	E_g	218	209	0.00	7.10	0.75	0.86
9	E_g	218	209	0.00	7.10	0.75	0.86
10	E_u	743	711	231.12	0.00	0.00	0.00
10	E_u	743	711	231.13	0.00	0.00	0.00
11	E_u	273	261	0.44	0.00	0.00	0.00
11	E_u	273	261	0.44	0.00	0.00	0.00
12	E_u	161	154	0.65	0.00	0.00	0.00
12	E_u	161	154	0.65	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
Cl3	0.000	1.722	1.411
Cl4	-1.491	-0.861	1.411
Cl5	1.491	-0.861	1.411
Cl6	0.000	-1.722	-1.411
Cl7	-1.491	0.861	-1.411
Cl8	1.491	0.861	-1.411

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5487	1.8358	1.8358	1.8358	2.7823	2.7823	2.7823
C2	1.5487		2.7823	2.7823	2.7823	1.8358	1.8358	1.8358
Cl3	1.8358	2.7823		2.9822	2.9822	4.4525	3.3063	3.3063
Cl4	1.8358	2.7823	2.9822		2.9822	3.3063	3.3063	4.4525
Cl5	1.8358	2.7823	2.9822	2.9822		3.3063	4.4525	3.3063
Cl6	2.7823	1.8358	4.4525	3.3063	3.3063		2.9822	2.9822
Cl7	2.7823	1.8358	3.3063	3.3063	4.4525	2.9822		2.9822
Cl8	2.7823	1.8358	3.3063	4.4525	3.3063	2.9822	2.9822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.302	C1	C2	Cl7	110.302
C1	C2	Cl8	110.302	C2	C1	Cl3	110.302
C2	C1	Cl4	110.302	C2	C1	Cl5	110.302
Cl3	C1	Cl4	108.628	Cl3	C1	Cl5	108.628
Cl4	C1	Cl5	108.628	Cl6	C2	Cl7	108.628
Cl6	C2	Cl8	108.628	Cl7	C2	Cl8	108.628

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HSEh1PBE/6-31G

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	-0.594
2	C	-0.594
3	Cl	0.198
4	Cl	0.198
5	Cl	0.198
6	Cl	0.198
7	Cl	0.198
8	Cl	0.198

<r²>	567.246
(<r²>)^1/2	23.817

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)