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	hartrees
Energy at 0K	-675.384563
Energy at 298.15K	-675.387374
Nuclear repulsion energy	464.965338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1438	1376	0.00
2	A_1g	824	789	0.00
3	A_1g	345	330	0.00
4	A_1u	69	66	0.00
5	A_2u	1139	1090	288.28
6	A_2u	721	690	38.73
7	E_g	1261	1207	0.00
7	E_g	1261	1206	0.00
8	E_g	621	595	0.00
8	E_g	621	595	0.00
9	E_g	378	362	0.00
9	E_g	378	362	0.00
10	E_u	1280	1225	561.18
10	E_u	1280	1225	561.10
11	E_u	523	501	4.42
11	E_u	523	501	4.42
12	E_u	208	199	2.62
12	E_u	208	199	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
F3	0.000	1.245	1.219
F4	-1.078	-0.623	1.219
F5	1.078	-0.623	1.219
F6	0.000	-1.245	-1.219
F7	-1.078	0.623	-1.219
F8	1.078	0.623	-1.219

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5426	1.3234	1.3234	1.3234	2.3481	2.3481	2.3481
C2	1.5426		2.3481	2.3481	2.3481	1.3234	1.3234	1.3234
F3	1.3234	2.3481		2.1568	2.1568	3.4858	2.7384	2.7384
F4	1.3234	2.3481	2.1568		2.1569	2.7384	2.7384	3.4858
F5	1.3234	2.3481	2.1568	2.1569		2.7384	3.4858	2.7384
F6	2.3481	1.3234	3.4858	2.7384	2.7384		2.1568	2.1568
F7	2.3481	1.3234	2.7384	2.7384	3.4858	2.1568		2.1569
F8	2.3481	1.3234	2.7384	3.4858	2.7384	2.1568	2.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.793	C1	C2	F7	109.792
C1	C2	F8	109.792	C2	C1	F3	109.793
C2	C1	F4	109.792	C2	C1	F5	109.792
F3	C1	F4	109.148	F3	C1	F5	109.148
F4	C1	F5	109.148	F6	C2	F7	109.148
F6	C2	F8	109.148	F7	C2	F8	109.148

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B1B95/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	0.403
2	C	0.403
3	F	-0.134
4	F	-0.134
5	F	-0.134
6	F	-0.134
7	F	-0.134
8	F	-0.134

	x	y	z
x	4.032	0.000	0.000
y	0.000	4.033	-0.000
z	0.000	-0.000	3.952

<r²>	196.810
(<r²>)^1/2	14.029

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)