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	hartrees
Energy at 0K	-675.303803
Energy at 298.15K	-675.306605
Nuclear repulsion energy	463.868073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1440	1377	0.00
2	A_1g	820	784	0.00
3	A_1g	348	333	0.00
4	A_1u	58	55	0.00
5	A_2u	1134	1085	321.11
6	A_2u	720	689	39.12
7	E_g	1257	1203	0.00
7	E_g	1257	1203	0.00
8	E_g	621	594	0.00
8	E_g	621	594	0.00
9	E_g	381	364	0.00
9	E_g	381	364	0.00
10	E_u	1272	1217	606.11
10	E_u	1272	1217	606.12
11	E_u	525	503	4.76
11	E_u	525	503	4.76
12	E_u	212	203	3.19
12	E_u	212	203	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
F3	0.000	1.248	1.222
F4	-1.081	-0.624	1.222
F5	1.081	-0.624	1.222
F6	0.000	-1.248	-1.222
F7	-1.081	0.624	-1.222
F8	1.081	0.624	-1.222

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5425	1.3273	1.3273	1.3273	2.3520	2.3520	2.3520
C2	1.5425		2.3520	2.3520	2.3520	1.3273	1.3273	1.3273
F3	1.3273	2.3520		2.1623	2.1623	3.4940	2.7446	2.7446
F4	1.3273	2.3520	2.1623		2.1623	2.7446	2.7446	3.4940
F5	1.3273	2.3520	2.1623	2.1623		2.7446	3.4940	2.7446
F6	2.3520	1.3273	3.4940	2.7446	2.7446		2.1623	2.1623
F7	2.3520	1.3273	2.7446	2.7446	3.4940	2.1623		2.1623
F8	2.3520	1.3273	2.7446	3.4940	2.7446	2.1623	2.1623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.858	C1	C2	F7	109.858
C1	C2	F8	109.858	C2	C1	F3	109.858
C2	C1	F4	109.858	C2	C1	F5	109.858
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: mPW1PW91/6-311G**

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	0.552
2	C	0.552
3	F	-0.184
4	F	-0.184
5	F	-0.184
6	F	-0.184
7	F	-0.184
8	F	-0.184

	x	y	z
x	3.485	0.000	0.000
y	0.000	3.485	-0.000
z	0.000	-0.000	3.276

<r²>	197.727
(<r²>)^1/2	14.062

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)