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	hartrees
Energy at 0K	-1234.764029
Energy at 298.15K	-1234.768478
HF Energy	-1234.764029
Nuclear repulsion energy	888.508156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1234	1217	304.69
2	A'	1052	1037	239.43
3	A'	792	780	183.27
4	A'	784	773	313.71
5	A'	717	706	216.37
6	A'	566	558	0.25
7	A'	550	542	1.55
8	A'	536	528	41.34
9	A'	535	528	0.15
10	A'	489	482	5.40
11	A'	365	360	0.85
12	A'	316	312	0.32
13	A'	278	274	0.96
14	A'	266	262	5.87
15	A'	189	186	0.50
16	A"	1232	1215	299.23
17	A"	785	774	315.24
18	A"	546	538	0.77
19	A"	490	483	5.68
20	A"	417	411	0.00
21	A"	364	359	0.96
22	A"	293	289	0.86
23	A"	196	193	0.35
24	A"	19	18	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.633	0.000
C2	-0.352	1.285	0.000
F3	-1.672	1.387	0.000
F4	0.157	1.845	1.086
F5	0.157	1.845	-1.086
F6	-1.403	-1.144	0.000
F7	0.157	-0.661	-1.649
F8	1.745	-0.160	0.000
F9	0.157	-0.661	1.649
F10	0.650	-2.183	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9852	2.7271	2.7054	2.7054	1.6459	1.6490	1.6533	1.6490	1.6252
C2	1.9852		1.3235	1.3237	1.3237	2.6467	2.6008	2.5473	2.6008	3.6096
F3	2.7271	1.3235		2.1757	2.1757	2.5447	3.2023	3.7510	3.2023	4.2581
F4	2.7054	1.3237	2.1757		2.1717	3.5424	3.7093	2.7793	2.5685	4.2007
F5	2.7054	1.3237	2.1757	2.1717		3.5424	2.5685	2.7793	3.7093	4.2007
F6	1.6459	2.6467	2.5447	3.5424	3.5424		2.3209	3.2989	2.3209	2.3015
F7	1.6490	2.6008	3.2023	3.7093	2.5685	2.3209		2.3436	3.2975	2.2973
F8	1.6533	2.5473	3.7510	2.7793	2.7793	3.2989	2.3436		2.3436	2.2997
F9	1.6490	2.6008	3.2023	2.5685	3.7093	2.3209	3.2975	2.3436		2.2973
F10	1.6252	3.6096	4.2581	4.2007	4.2007	2.3015	2.2973	2.2997	2.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.385	S1	C2	F4	108.022
S1	C2	F5	108.022	C2	S1	D6	93.109
C2	S1	D7	90.907	C2	S1	F8	88.380
C2	S1	F9	90.907	C2	S1	F10	177.464
F3	C2	F4	110.550	F3	C2	F5	110.550
F4	C2	F5	110.235	D6	S1	D7	89.558
D6	S1	F8	178.511	D6	S1	F9	89.558
D6	S1	F10	89.427	D7	S1	F8	90.419
D7	S1	F9	178.022	D7	S1	F10	89.111
F8	S1	F9	90.419	F8	S1	F10	89.084
F9	S1	F10	89.111

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

using model chemistry: B97D3/6-311G**

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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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	1.313
2	C	0.453
3	F	-0.124
4	F	-0.127
5	F	-0.127
6	F	-0.284
7	F	-0.285
8	F	-0.288
9	F	-0.285
10	F	-0.246

	x	y	z	Total
	-0.566	1.730	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	5.484	-0.218	0.000
y	-0.218	6.364	0.000
z	0.000	0.000	5.425

<r²>	340.984
(<r²>)^1/2	18.466

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

using model chemistry: B97D3/6-311G**

States and conformations

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