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	hartrees
Energy at 0K	-2837.255331
Energy at 298.15K
HF Energy	-2837.255331
Nuclear repulsion energy	1018.740215

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	968	934	0.00	4.63	0.23	0.37
2	A_1g	435	420	0.00	29.95	0.01	0.03
3	A_1g	219	211	0.00	1.32	0.30	0.46
4	A_1u	81	78	0.00	0.00	0.00	0.00
5	A_2u	685	661	52.68	0.00	0.00	0.00
6	A_2u	378	365	0.55	0.00	0.00	0.00
7	E_g	840	811	0.00	12.30	0.75	0.86
7	E_g	840	811	0.00	12.35	0.75	0.86
8	E_g	338	326	0.00	5.59	0.75	0.86
8	E_g	338	326	0.00	5.60	0.75	0.86
9	E_g	221	213	0.00	2.37	0.75	0.86
9	E_g	221	213	0.00	2.37	0.75	0.86
10	E_u	769	742	208.41	0.00	0.00	0.00
10	E_u	769	742	208.40	0.00	0.00	0.00
11	E_u	275	266	0.04	0.00	0.00	0.00
11	E_u	275	266	0.04	0.00	0.00	0.00
12	E_u	161	155	0.06	0.00	0.00	0.00
12	E_u	161	155	0.06	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
Cl3	0.000	1.669	1.390
Cl4	-1.445	-0.834	1.390
Cl5	1.445	-0.834	1.390
Cl6	0.000	-1.669	-1.390
Cl7	-1.445	0.834	-1.390
Cl8	1.445	0.834	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5794	1.7734	1.7734	1.7734	2.7452	2.7452	2.7452
C2	1.5794		2.7452	2.7452	2.7452	1.7734	1.7734	1.7734
Cl3	1.7734	2.7452		2.8903	2.8903	4.3437	3.2424	3.2424
Cl4	1.7734	2.7452	2.8903		2.8903	3.2424	3.2424	4.3437
Cl5	1.7734	2.7452	2.8903	2.8903		3.2424	4.3437	3.2424
Cl6	2.7452	1.7734	4.3437	3.2424	3.2424		2.8903	2.8903
Cl7	2.7452	1.7734	3.2424	3.2424	4.3437	2.8903		2.8903
Cl8	2.7452	1.7734	3.2424	4.3437	3.2424	2.8903	2.8903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.787	C1	C2	Cl7	109.787
C1	C2	Cl8	109.787	C2	C1	Cl3	109.787
C2	C1	Cl4	109.787	C2	C1	Cl5	109.787
Cl3	C1	Cl4	109.154	Cl3	C1	Cl5	109.154
Cl4	C1	Cl5	109.154	Cl6	C2	Cl7	109.154
Cl6	C2	Cl8	109.154	Cl7	C2	Cl8	109.154

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3PW91/aug-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	0.866
2	C	0.866
3	Cl	-0.289
4	Cl	-0.289
5	Cl	-0.289
6	Cl	-0.289
7	Cl	-0.289
8	Cl	-0.289

	x	y	z
x	16.197	0.000	0.000
y	0.000	16.198	-0.000
z	0.000	-0.000	15.224

<r²>	541.498
(<r²>)^1/2	23.270

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)