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	hartrees
Energy at 0K	-2830.308579
Energy at 298.15K
HF Energy	-2830.308579
Nuclear repulsion energy	1030.356195

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	971	962	0.00	3.85	0.01	0.02
2	A_1g	442	438	0.00	23.76	0.03	0.06
3	A_1g	219	217	0.00	1.16	0.61	0.76
4	A_1u	81	80	0.00	0.00	0.00	0.00
5	A_2u	684	677	53.04	0.00	0.00	0.00
6	A_2u	375	372	0.94	0.00	0.00	0.00
7	E_g	824	816	0.00	9.01	0.75	0.86
7	E_g	824	816	0.00	9.00	0.75	0.86
8	E_g	339	335	0.00	6.35	0.75	0.86
8	E_g	339	335	0.00	6.35	0.75	0.86
9	E_g	218	216	0.00	3.65	0.75	0.86
9	E_g	218	216	0.00	3.65	0.75	0.86
10	E_u	773	765	230.14	0.00	0.00	0.00
10	E_u	773	765	230.13	0.00	0.00	0.00
11	E_u	271	268	0.00	0.00	0.00	0.00
11	E_u	271	268	0.00	0.00	0.00	0.00
12	E_u	160	159	0.19	0.00	0.00	0.00
12	E_u	160	159	0.19	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
C2	0.000	0.000	-0.780
Cl3	0.000	1.658	1.361
Cl4	-1.436	-0.829	1.361
Cl5	1.436	-0.829	1.361
Cl6	0.000	-1.658	-1.361
Cl7	-1.436	0.829	-1.361
Cl8	1.436	0.829	-1.361

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5600	1.7572	1.7572	1.7572	2.7082	2.7082	2.7082
C2	1.5600		2.7082	2.7082	2.7082	1.7572	1.7572	1.7572
Cl3	1.7572	2.7082		2.8724	2.8724	4.2907	3.1875	3.1875
Cl4	1.7572	2.7082	2.8724		2.8724	3.1875	3.1875	4.2907
Cl5	1.7572	2.7082	2.8724	2.8724		3.1875	4.2907	3.1875
Cl6	2.7082	1.7572	4.2907	3.1875	3.1875		2.8724	2.8724
Cl7	2.7082	1.7572	3.1875	3.1875	4.2907	2.8724		2.8724
Cl8	2.7082	1.7572	3.1875	4.2907	3.1875	2.8724	2.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.310	C1	C2	Cl7	109.310
C1	C2	Cl8	109.310	C2	C1	Cl3	109.310
C2	C1	Cl4	109.310	C2	C1	Cl5	109.310
Cl3	C1	Cl4	109.632	Cl3	C1	Cl5	109.632
Cl4	C1	Cl5	109.632	Cl6	C2	Cl7	109.632
Cl6	C2	Cl8	109.632	Cl7	C2	Cl8	109.632

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: SVWN/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	-0.128
2	C	-0.128
3	Cl	0.043
4	Cl	0.043
5	Cl	0.043
6	Cl	0.043
7	Cl	0.043
8	Cl	0.043

	x	y	z
x	14.609	0.000	0.000
y	0.000	14.609	-0.000
z	0.000	-0.000	12.885

<r²>	529.748
(<r²>)^1/2	23.016

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)