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	hartrees
Energy at 0K	-1234.877828
Energy at 298.15K	-1234.881937
HF Energy	-1234.877828
Nuclear repulsion energy	877.958273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1188	1181	280.04
2	A'	1019	1013	219.55
3	A'	782	778	329.40
4	A'	774	770	207.06
5	A'	691	687	182.66
6	A'	558	555	0.66
7	A'	530	527	0.45
8	A'	522	520	1.97
9	A'	516	513	43.78
10	A'	468	466	4.89
11	A'	348	346	0.66
12	A'	299	297	0.20
13	A'	263	262	0.69
14	A'	255	254	5.05
15	A'	174	173	0.40
16	A"	1187	1181	276.30
17	A"	783	779	330.06
18	A"	520	518	0.63
19	A"	469	467	5.01
20	A"	404	402	0.00
21	A"	348	346	0.72
22	A"	276	274	0.52
23	A"	183	182	0.26
24	A"	13	13	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.163	-0.641	0.000
C2	-0.354	1.302	0.000
F3	-1.690	1.407	0.000
F4	0.160	1.870	1.099
F5	0.160	1.870	-1.099
F6	-1.421	-1.152	0.000
F7	0.160	-0.670	-1.667
F8	1.767	-0.172	0.000
F9	0.160	-0.670	1.667
F10	0.651	-2.213	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0106	2.7625	2.7416	2.7416	1.6643	1.6668	1.6710	1.6668	1.6455
C2	2.0106		1.3401	1.3400	1.3400	2.6750	2.6320	2.5833	2.6320	3.6554
F3	2.7625	1.3401		2.2011	2.2011	2.5728	3.2422	3.8012	3.2422	4.3111
F4	2.7416	1.3400	2.2011		2.1981	3.5830	3.7551	2.8223	2.6027	4.2570
F5	2.7416	1.3400	2.2011	2.1981		3.5830	2.6027	2.8223	3.7551	4.2570
F6	1.6643	2.6750	2.5728	3.5830	3.5830		2.3467	3.3350	2.3467	2.3279
F7	1.6668	2.6320	3.2422	3.7551	2.6027	2.3467		2.3684	3.3332	2.3239
F8	1.6710	2.5833	3.8012	2.8223	2.8223	3.3350	2.3684		2.3684	2.3257
F9	1.6668	2.6320	3.2422	2.6027	3.7551	2.3467	3.3332	2.3684		2.3239
F10	1.6455	3.6554	4.3111	4.2570	4.2570	2.3279	2.3239	2.3257	2.3239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.434	S1	C2	F4	108.145
S1	C2	F5	108.145	C2	S1	D6	92.937
C2	S1	D7	90.911	C2	S1	F8	88.624
C2	S1	F9	90.911	C2	S1	F10	177.676
F3	C2	F4	110.422	F3	C2	F5	110.422
F4	C2	F5	110.208	D6	S1	D7	89.576
D6	S1	F8	178.438	D6	S1	F9	89.576
D6	S1	F10	89.387	D7	S1	F8	90.400
D7	S1	F9	178.028	D7	S1	F10	89.106
F8	S1	F9	90.400	F8	S1	F10	89.051
F9	S1	F10	89.106

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: BLYP/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	2.251
2	C	0.582
3	F	-0.198
4	F	-0.189
5	F	-0.189
6	F	-0.453
7	F	-0.450
8	F	-0.446
9	F	-0.450
10	F	-0.457

	x	y	z	Total
	-0.478	1.481	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	7.231	-0.289	0.000
y	-0.289	8.361	0.000
z	0.000	0.000	7.151

<r²>	349.371
(<r²>)^1/2	18.691

All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)