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	hartrees
Energy at 0K	-2823.583689
Energy at 298.15K
HF Energy	-2823.583689
Nuclear repulsion energy	994.854450

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	1045	1045	0.00	17.03	0.03	0.05
2	A_1g	413	413	0.00	30.05	0.05	0.10
3	A_1g	217	217	0.00	3.10	0.68	0.81
4	A_1u	81	81	0.00	0.00	0.00	0.00
5	A_2u	663	663	51.28	0.00	0.00	0.00
6	A_2u	358	358	1.45	0.00	0.00	0.00
7	E_g	848	848	0.00	21.02	0.75	0.86
7	E_g	848	848	0.00	21.00	0.75	0.86
8	E_g	335	335	0.00	11.71	0.75	0.86
8	E_g	335	335	0.00	11.70	0.75	0.86
9	E_g	217	217	0.00	7.53	0.75	0.86
9	E_g	217	217	0.00	7.53	0.75	0.86
10	E_u	780	780	196.93	0.00	0.00	0.00
10	E_u	780	780	197.18	0.00	0.00	0.00
11	E_u	266	266	0.78	0.00	0.00	0.00
11	E_u	266	266	0.78	0.00	0.00	0.00
12	E_u	161	161	0.69	0.00	0.00	0.00
12	E_u	161	161	0.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
Cl3	0.000	1.723	1.403
Cl4	-1.492	-0.862	1.403
Cl5	1.492	-0.862	1.403
Cl6	0.000	-1.723	-1.403
Cl7	-1.492	0.862	-1.403
Cl8	1.492	0.862	-1.403

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5393	1.8360	1.8360	1.8360	2.7732	2.7732	2.7732
C2	1.5393		2.7732	2.7732	2.7732	1.8360	1.8360	1.8360
Cl3	1.8360	2.7732		2.9846	2.9846	4.4445	3.2932	3.2932
Cl4	1.8360	2.7732	2.9846		2.9846	3.2932	3.2932	4.4445
Cl5	1.8360	2.7732	2.9846	2.9846		3.2932	4.4445	3.2932
Cl6	2.7732	1.8360	4.4445	3.2932	3.2932		2.9846	2.9846
Cl7	2.7732	1.8360	3.2932	3.2932	4.4445	2.9846		2.9846
Cl8	2.7732	1.8360	3.2932	4.4445	3.2932	2.9846	2.9846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.188	C1	C2	Cl7	110.188
C1	C2	Cl8	110.188	C2	C1	Cl3	110.188
C2	C1	Cl4	110.188	C2	C1	Cl5	110.188
Cl3	C1	Cl4	108.745	Cl3	C1	Cl5	108.745
Cl4	C1	Cl5	108.745	Cl6	C2	Cl7	108.745
Cl6	C2	Cl8	108.745	Cl7	C2	Cl8	108.745

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	-0.631
2	C	-0.631
3	Cl	0.210
4	Cl	0.210
5	Cl	0.210
6	Cl	0.210
7	Cl	0.210
8	Cl	0.210

	x	y	z
x	12.033	0.000	0.000
y	0.000	12.031	-0.001
z	0.000	-0.001	8.329

<r²>	565.929
(<r²>)^1/2	23.789

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)