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	hartrees
Energy at 0K	-671.585882
Energy at 298.15K	-671.588463
Nuclear repulsion energy	456.179882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1361	1313	0.00
2	A_1g	766	739	0.00
3	A_1g	342	330	0.00
4	A_1u	63	61	0.00
5	A_2u	1121	1082	250.85
6	A_2u	658	635	48.47
7	E_g	1257	1213	0.00
7	E_g	1257	1213	0.00
8	E_g	595	574	0.00
8	E_g	595	574	0.00
9	E_g	355	343	0.00
9	E_g	355	343	0.00
10	E_u	1296	1250	398.42
10	E_u	1295	1250	398.39
11	E_u	490	473	8.49
11	E_u	490	473	8.49
12	E_u	204	196	4.05
12	E_u	204	196	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
F3	0.000	1.283	1.221
F4	-1.111	-0.641	1.221
F5	1.111	-0.641	1.221
F6	0.000	-1.283	-1.221
F7	-1.111	0.641	-1.221
F8	1.111	0.641	-1.221

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5216	1.3630	1.3630	1.3630	2.3611	2.3611	2.3611
C2	1.5216		2.3611	2.3611	2.3611	1.3630	1.3630	1.3630
F3	1.3630	2.3611		2.2219	2.2219	3.5426	2.7592	2.7592
F4	1.3630	2.3611	2.2219		2.2219	2.7592	2.7592	3.5426
F5	1.3630	2.3611	2.2219	2.2219		2.7592	3.5426	2.7592
F6	2.3611	1.3630	3.5426	2.7592	2.7592		2.2219	2.2219
F7	2.3611	1.3630	2.7592	2.7592	3.5426	2.2219		2.2219
F8	2.3611	1.3630	2.7592	3.5426	2.7592	2.2219	2.2219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.751	C1	C2	F7	109.751
C1	C2	F8	109.751	C2	C1	F3	109.751
C2	C1	F4	109.751	C2	C1	F5	109.751
F3	C1	F4	109.190	F3	C1	F5	109.190
F4	C1	F5	109.190	F6	C2	F7	109.190
F6	C2	F8	109.190	F7	C2	F8	109.190

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3LYP/3-21G

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	0.774
2	C	0.774
3	F	-0.258
4	F	-0.258
5	F	-0.258
6	F	-0.258
7	F	-0.258
8	F	-0.258

<r²>	202.057
(<r²>)^1/2	14.215

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)