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	hartrees
Energy at 0K	-2836.851534
Energy at 298.15K	-2836.852005
HF Energy	-2836.851534
Nuclear repulsion energy	990.146544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1021	978	0.00
2	A_1g	407	390	0.00
3	A_1g	218	209	0.00
4	A_1u	83	80	0.00
5	A_2u	651	624	71.83
6	A_2u	360	345	1.26
7	E_g	802	768	0.00
7	E_g	802	768	0.00
8	E_g	330	316	0.00
8	E_g	330	316	0.00
9	E_g	216	207	0.00
9	E_g	216	207	0.00
10	E_u	731	700	238.60
10	E_u	731	700	238.65
11	E_u	270	259	0.36
11	E_u	270	259	0.36
12	E_u	159	153	0.62
12	E_u	159	153	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
Cl3	0.000	1.727	1.417
Cl4	-1.495	-0.863	1.417
Cl5	1.495	-0.863	1.417
Cl6	0.000	-1.727	-1.417
Cl7	-1.495	0.863	-1.417
Cl8	1.495	0.863	-1.417

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5529	1.8416	1.8416	1.8416	2.7916	2.7916	2.7916
C2	1.5529		2.7916	2.7916	2.7916	1.8416	1.8416	1.8416
Cl3	1.8416	2.7916		2.9905	2.9905	4.4674	3.3189	3.3189
Cl4	1.8416	2.7916	2.9905		2.9905	3.3189	3.3189	4.4674
Cl5	1.8416	2.7916	2.9905	2.9905		3.3189	4.4674	3.3189
Cl6	2.7916	1.8416	4.4674	3.3189	3.3189		2.9905	2.9905
Cl7	2.7916	1.8416	3.3189	3.3189	4.4674	2.9905		2.9905
Cl8	2.7916	1.8416	3.3189	4.4674	3.3189	2.9905	2.9905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.361	C1	C2	Cl7	110.361
C1	C2	Cl8	110.361	C2	C1	Cl3	110.361
C2	C1	Cl4	110.361	C2	C1	Cl5	110.361
Cl3	C1	Cl4	108.567	Cl3	C1	Cl5	108.567
Cl4	C1	Cl5	108.567	Cl6	C2	Cl7	108.567
Cl6	C2	Cl8	108.567	Cl7	C2	Cl8	108.567

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B3PW91/6-31G

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	-0.576
2	C	-0.576
3	Cl	0.192
4	Cl	0.192
5	Cl	0.192
6	Cl	0.192
7	Cl	0.192
8	Cl	0.192

<r²>	570.540
(<r²>)^1/2	23.886

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)