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	hartrees
Energy at 0K	-2832.815555
Energy at 298.15K
HF Energy	-2832.815555
Nuclear repulsion energy	1021.993164

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	1099	1000	0.00	7.82	0.51	0.67
2	A_1g	467	425	0.00	23.56	0.03	0.06
3	A_1g	239	218	0.00	1.19	0.49	0.65
4	A_1u	91	83	0.00	0.00	0.00	0.00
5	A_2u	750	683	59.13	0.00	0.00	0.00
6	A_2u	409	372	0.94	0.00	0.00	0.00
7	E_g	971	884	0.00	20.77	0.75	0.86
7	E_g	971	884	0.00	20.77	0.75	0.86
8	E_g	370	336	0.00	7.22	0.75	0.86
8	E_g	370	336	0.00	7.22	0.75	0.86
9	E_g	244	222	0.00	3.06	0.75	0.86
9	E_g	244	222	0.00	3.06	0.75	0.86
10	E_u	875	796	190.20	0.00	0.00	0.00
10	E_u	875	796	190.20	0.00	0.00	0.00
11	E_u	302	275	0.00	0.00	0.00	0.00
11	E_u	302	275	0.00	0.00	0.00	0.00
12	E_u	179	163	0.07	0.00	0.00	0.00
12	E_u	179	163	0.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
Cl3	0.000	1.656	1.397
Cl4	-1.434	-0.828	1.397
Cl5	1.434	-0.828	1.397
Cl6	0.000	-1.656	-1.397
Cl7	-1.434	0.828	-1.397
Cl8	1.434	0.828	-1.397

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5761	1.7646	1.7646	1.7646	2.7418	2.7418	2.7418
C2	1.5761		2.7418	2.7418	2.7418	1.7646	1.7646	1.7646
Cl3	1.7646	2.7418		2.8685	2.8685	4.3334	3.2481	3.2481
Cl4	1.7646	2.7418	2.8685		2.8685	3.2481	3.2481	4.3334
Cl5	1.7646	2.7418	2.8685	2.8685		3.2481	4.3334	3.2481
Cl6	2.7418	1.7646	4.3334	3.2481	3.2481		2.8685	2.8685
Cl7	2.7418	1.7646	3.2481	3.2481	4.3334	2.8685		2.8685
Cl8	2.7418	1.7646	3.2481	4.3334	3.2481	2.8685	2.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.190	C1	C2	Cl7	110.190
C1	C2	Cl8	110.190	C2	C1	Cl3	110.190
C2	C1	Cl4	110.190	C2	C1	Cl5	110.190
Cl3	C1	Cl4	108.743	Cl3	C1	Cl5	108.743
Cl4	C1	Cl5	108.743	Cl6	C2	Cl7	108.743
Cl6	C2	Cl8	108.743	Cl7	C2	Cl8	108.743

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: HF/cc-pV(T+d)Z

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	0.180
2	C	0.180
3	Cl	-0.060
4	Cl	-0.060
5	Cl	-0.060
6	Cl	-0.060
7	Cl	-0.060
8	Cl	-0.060

<r²>	539.915
(<r²>)^1/2	23.236

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)