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	hartrees
Energy at 0K	-675.056080
Energy at 298.15K	-675.058787
Nuclear repulsion energy	461.885183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1429	1379	0.00
2	A_1g	805	777	0.00
3	A_1g	344	332	0.00
4	A_1u	50	48	0.00
5	A_2u	1121	1082	309.07
6	A_2u	708	683	37.39
7	E_g	1252	1208	0.00
7	E_g	1252	1208	0.00
8	E_g	612	590	0.00
8	E_g	612	590	0.00
9	E_g	373	360	0.00
9	E_g	373	360	0.00
10	E_u	1267	1223	587.65
10	E_u	1267	1223	587.65
11	E_u	517	499	4.41
11	E_u	517	499	4.41
12	E_u	205	198	2.95
12	E_u	205	198	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
F3	0.000	1.254	1.227
F4	-1.086	-0.627	1.227
F5	1.086	-0.627	1.227
F6	0.000	-1.254	-1.227
F7	-1.086	0.627	-1.227
F8	1.086	0.627	-1.227

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5448	1.3338	1.3338	1.3338	2.3604	2.3604	2.3604
C2	1.5448		2.3604	2.3604	2.3604	1.3338	1.3338	1.3338
F3	1.3338	2.3604		2.1716	2.1716	3.5092	2.7565	2.7565
F4	1.3338	2.3604	2.1716		2.1716	2.7565	2.7565	3.5092
F5	1.3338	2.3604	2.1716	2.1716		2.7565	3.5092	2.7565
F6	2.3604	1.3338	3.5092	2.7565	2.7565		2.1716	2.1716
F7	2.3604	1.3338	2.7565	2.7565	3.5092	2.1716		2.1716
F8	2.3604	1.3338	2.7565	3.5092	2.7565	2.1716	2.1716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.948	C1	C2	F7	109.948
C1	C2	F8	109.948	C2	C1	F3	109.948
C2	C1	F4	109.948	C2	C1	F5	109.948
F3	C1	F4	108.990	F3	C1	F5	108.990
F4	C1	F5	108.990	F6	C2	F7	108.990
F6	C2	F8	108.990	F7	C2	F8	108.990

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3PW91/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	0.443
2	C	0.443
3	F	-0.148
4	F	-0.148
5	F	-0.148
6	F	-0.148
7	F	-0.148
8	F	-0.148

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)