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	hartrees
Energy at 0K	-675.206376
Energy at 298.15K	-675.209109
Nuclear repulsion energy	462.022543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1426	1367	0.00
2	A_1g	805	771	0.00
3	A_1g	344	330	0.00
4	A_1u	63	60	0.00
5	A_2u	1113	1067	275.42
6	A_2u	704	675	36.46
7	E_g	1230	1179	0.00
7	E_g	1230	1179	0.00
8	E_g	610	584	0.00
8	E_g	610	584	0.00
9	E_g	372	357	0.00
9	E_g	372	357	0.00
10	E_u	1250	1197	548.20
10	E_u	1250	1197	548.25
11	E_u	511	490	3.86
11	E_u	511	490	3.86
12	E_u	208	200	2.26
12	E_u	208	200	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
F3	0.000	1.254	1.226
F4	-1.086	-0.627	1.226
F5	1.086	-0.627	1.226
F6	0.000	-1.254	-1.226
F7	-1.086	0.627	-1.226
F8	1.086	0.627	-1.226

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5464	1.3332	1.3332	1.3332	2.3600	2.3600	2.3600
C2	1.5464		2.3600	2.3600	2.3600	1.3332	1.3332	1.3332
F3	1.3332	2.3600		2.1719	2.1719	3.5075	2.7542	2.7542
F4	1.3332	2.3600	2.1719		2.1719	2.7542	2.7542	3.5075
F5	1.3332	2.3600	2.1719	2.1719		2.7542	3.5075	2.7542
F6	2.3600	1.3332	3.5075	2.7542	2.7542		2.1719	2.1719
F7	2.3600	1.3332	2.7542	2.7542	3.5075	2.1719		2.1719
F8	2.3600	1.3332	2.7542	3.5075	2.7542	2.1719	2.1719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.859	C1	C2	F7	109.859
C1	C2	F8	109.859	C2	C1	F3	109.859
C2	C1	F4	109.859	C2	C1	F5	109.859
F3	C1	F4	109.081	F3	C1	F5	109.081
F4	C1	F5	109.081	F6	C2	F7	109.081
F6	C2	F8	109.081	F7	C2	F8	109.081

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: mPW1PW91/aug-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	1.272
2	C	1.272
3	F	-0.424
4	F	-0.424
5	F	-0.424
6	F	-0.424
7	F	-0.424
8	F	-0.424

<r²>	199.361
(<r²>)^1/2	14.120

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)