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	hartrees
Energy at 0K	-674.950416
Energy at 298.15K	-674.952890
Nuclear repulsion energy	454.156848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1395	1331	0.00
2	A_1g	767	732	0.00
3	A_1g	335	320	0.00
4	A_1u	54	51	0.00
5	A_2u	1102	1051	257.08
6	A_2u	655	625	54.11
7	E_g	1235	1178	0.00
7	E_g	1235	1177	0.00
8	E_g	588	561	0.00
8	E_g	588	561	0.00
9	E_g	350	334	0.00
9	E_g	350	334	0.00
10	E_u	1252	1194	442.82
10	E_u	1252	1194	442.77
11	E_u	479	457	9.80
11	E_u	479	457	9.80
12	E_u	197	188	4.38
12	E_u	197	188	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
F3	0.000	1.287	1.229
F4	-1.115	-0.644	1.229
F5	1.115	-0.644	1.229
F6	0.000	-1.287	-1.229
F7	-1.115	0.644	-1.229
F8	1.115	0.644	-1.229

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5248	1.3692	1.3692	1.3692	2.3715	2.3715	2.3715
C2	1.5248		2.3715	2.3715	2.3715	1.3692	1.3692	1.3692
F3	1.3692	2.3715		2.2294	2.2294	3.5599	2.7753	2.7753
F4	1.3692	2.3715	2.2294		2.2294	2.7753	2.7753	3.5599
F5	1.3692	2.3715	2.2294	2.2294		2.7753	3.5599	2.7753
F6	2.3715	1.3692	3.5599	2.7753	2.7753		2.2294	2.2294
F7	2.3715	1.3692	2.7753	2.7753	3.5599	2.2294		2.2294
F8	2.3715	1.3692	2.7753	3.5599	2.7753	2.2294	2.2294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.941	C1	C2	F7	109.941
C1	C2	F8	109.941	C2	C1	F3	109.941
C2	C1	F4	109.941	C2	C1	F5	109.941
F3	C1	F4	108.998	F3	C1	F5	108.998
F4	C1	F5	108.998	F6	C2	F7	108.998
F6	C2	F8	108.998	F7	C2	F8	108.998

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B1B95/6-31G

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	0.737
2	C	0.737
3	F	-0.246
4	F	-0.246
5	F	-0.246
6	F	-0.246
7	F	-0.246
8	F	-0.246

	x	y	z
x	3.384	0.000	0.000
y	0.000	3.384	-0.000
z	0.000	-0.000	2.831

<r²>	204.586
(<r²>)^1/2	14.303

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)