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	hartrees
Energy at 0K	-675.173241
Energy at 298.15K	-675.175915
Nuclear repulsion energy	463.427256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1446	1390	0.00
2	A_1g	813	781	0.00
3	A_1g	341	328	0.00
4	A_1u	44	42	0.00
5	A_2u	1129	1086	309.89
6	A_2u	710	682	39.97
7	E_g	1265	1216	0.00
7	E_g	1265	1216	0.00
8	E_g	614	590	0.00
8	E_g	614	590	0.00
9	E_g	371	357	0.00
9	E_g	371	357	0.00
10	E_u	1283	1234	591.40
10	E_u	1283	1233	591.33
11	E_u	517	497	4.87
11	E_u	517	497	4.87
12	E_u	196	189	3.16
12	E_u	196	189	3.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
F3	0.000	1.251	1.222
F4	-1.083	-0.625	1.222
F5	1.083	-0.625	1.222
F6	0.000	-1.251	-1.222
F7	-1.083	0.625	-1.222
F8	1.083	0.625	-1.222

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5382	1.3300	1.3300	1.3300	2.3509	2.3509	2.3509
C2	1.5382		2.3509	2.3509	2.3509	1.3300	1.3300	1.3300
F3	1.3300	2.3509		2.1663	2.1663	3.4965	2.7446	2.7446
F4	1.3300	2.3509	2.1663		2.1663	2.7446	2.7446	3.4965
F5	1.3300	2.3509	2.1663	2.1663		2.7446	3.4965	2.7446
F6	2.3509	1.3300	3.4965	2.7446	2.7446		2.1663	2.1663
F7	2.3509	1.3300	2.7446	2.7446	3.4965	2.1663		2.1663
F8	2.3509	1.3300	2.7446	3.4965	2.7446	2.1663	2.1663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.886	C1	C2	F7	109.886
C1	C2	F8	109.886	C2	C1	F3	109.886
C2	C1	F4	109.886	C2	C1	F5	109.886
F3	C1	F4	109.053	F3	C1	F5	109.053
F4	C1	F5	109.053	F6	C2	F7	109.053
F6	C2	F8	109.053	F7	C2	F8	109.053

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B1B95/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	0.433
2	C	0.433
3	F	-0.144
4	F	-0.144
5	F	-0.144
6	F	-0.144
7	F	-0.144
8	F	-0.144

	x	y	z
x	3.381	0.000	0.000
y	0.000	3.381	-0.000
z	0.000	-0.000	3.195

<r²>	197.563
(<r²>)^1/2	14.056

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)