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	hartrees
Energy at 0K	-2837.714525
Energy at 298.15K
HF Energy	-2837.714525
Nuclear repulsion energy	1020.512795

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	996	958	0.00	3.52	0.04	0.07
2	A_1g	444	426	0.00	22.65	0.04	0.07
3	A_1g	227	218	0.00	2.03	0.65	0.78
4	A_1u	90	87	0.00	0.00	0.00	0.00
5	A_2u	691	664	67.28	0.00	0.00	0.00
6	A_2u	382	368	0.96	0.00	0.00	0.00
7	E_g	862	829	0.00	8.55	0.75	0.86
7	E_g	862	828	0.00	8.59	0.75	0.86
8	E_g	345	332	0.00	8.09	0.75	0.86
8	E_g	345	332	0.00	8.09	0.75	0.86
9	E_g	227	218	0.00	5.00	0.75	0.86
9	E_g	227	218	0.00	5.00	0.75	0.86
10	E_u	797	766	247.57	0.00	0.00	0.00
10	E_u	797	766	247.53	0.00	0.00	0.00
11	E_u	280	269	0.01	0.00	0.00	0.00
11	E_u	280	269	0.01	0.00	0.00	0.00
12	E_u	169	162	0.32	0.00	0.00	0.00
12	E_u	169	162	0.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
Cl3	0.000	1.671	1.380
Cl4	-1.447	-0.835	1.380
Cl5	1.447	-0.835	1.380
Cl6	0.000	-1.671	-1.380
Cl7	-1.447	0.835	-1.380
Cl8	1.447	0.835	-1.380

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5783	1.7720	1.7720	1.7720	2.7380	2.7380	2.7380
C2	1.5783		2.7380	2.7380	2.7380	1.7720	1.7720	1.7720
Cl3	1.7720	2.7380		2.8934	2.8934	4.3338	3.2264	3.2264
Cl4	1.7720	2.7380	2.8934		2.8934	3.2264	3.2264	4.3338
Cl5	1.7720	2.7380	2.8934	2.8934		3.2264	4.3338	3.2264
Cl6	2.7380	1.7720	4.3338	3.2264	3.2264		2.8934	2.8934
Cl7	2.7380	1.7720	3.2264	3.2264	4.3338	2.8934		2.8934
Cl8	2.7380	1.7720	3.2264	4.3338	3.2264	2.8934	2.8934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.483	C1	C2	Cl7	109.483
C1	C2	Cl8	109.483	C2	C1	Cl3	109.483
C2	C1	Cl4	109.483	C2	C1	Cl5	109.483
Cl3	C1	Cl4	109.459	Cl3	C1	Cl5	109.459
Cl4	C1	Cl5	109.459	Cl6	C2	Cl7	109.459
Cl6	C2	Cl8	109.459	Cl7	C2	Cl8	109.459

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: B1B95/cc-pVDZ

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	-0.250
2	C	-0.250
3	Cl	0.083
4	Cl	0.083
5	Cl	0.083
6	Cl	0.083
7	Cl	0.083
8	Cl	0.083

	x	y	z
x	12.534	0.000	0.000
y	0.000	12.534	0.001
z	0.000	0.001	10.078

<r²>	538.998
(<r²>)^1/2	23.216

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)