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	hartrees
Energy at 0K	-1232.386094
Energy at 298.15K	-1232.391487
HF Energy	-1230.718417
Nuclear repulsion energy	911.177082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1357	1273	267.97
2	A'	1244	1166	113.38
3	A'	980	919	304.54
4	A'	930	872	339.54
5	A'	773	725	63.91
6	A'	710	665	1.96
7	A'	667	626	0.06
8	A'	610	572	74.11
9	A'	582	545	1.09
10	A'	543	509	15.60
11	A'	413	387	2.26
12	A'	369	346	0.34
13	A'	340	319	0.71
14	A'	310	291	0.40
15	A'	216	203	0.89
16	A"	1351	1267	261.45
17	A"	980	918	304.19
18	A"	580	544	1.64
19	A"	543	509	14.69
20	A"	473	444	0.05
21	A"	414	388	2.79
22	A"	332	311	0.61
23	A"	232	218	0.69
24	A"	15	14	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.607	0.000
C2	-0.346	1.205	0.000
F3	-1.665	1.328	0.000
F4	0.154	1.791	1.079
F5	0.154	1.791	-1.079
F6	-1.357	-1.123	0.000
F7	0.154	-0.635	-1.604
F8	1.692	-0.122	0.000
F9	0.154	-0.635	1.604
F10	0.661	-2.119	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8813	2.6593	2.6290	2.6290	1.6018	1.6044	1.6073	1.6044	1.5935
C2	1.8813		1.3248	1.3258	1.3258	2.5380	2.4921	2.4325	2.4921	3.4738
F3	2.6593	1.3248		2.1656	2.1656	2.4697	3.1203	3.6572	3.1203	4.1586
F4	2.6290	1.3258	2.1656		2.1587	3.4548	3.6173	2.6813	2.4817	4.0875
F5	2.6290	1.3258	2.1656	2.1587		3.4548	2.4817	2.6813	3.6173	4.0875
F6	1.6018	2.5380	2.4697	3.4548	3.4548		2.2571	3.2089	2.2571	2.2508
F7	1.6044	2.4921	3.1203	3.6173	2.4817	2.2571		2.2807	3.2083	2.2434
F8	1.6073	2.4325	3.6572	2.6813	2.6813	3.2089	2.2807		2.2807	2.2472
F9	1.6044	2.4921	3.1203	2.4817	3.6173	2.2571	3.2083	2.2807		2.2434
F10	1.5935	3.4738	4.1586	4.0875	4.0875	2.2508	2.2434	2.2472	2.2434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.889	S1	C2	F4	108.888
S1	C2	F5	108.888	C2	S1	D6	93.203
C2	S1	D7	90.925	C2	S1	F8	88.052
C2	S1	F9	90.925	C2	S1	F10	177.236
F3	C2	F4	109.570	F3	C2	F5	109.570
F4	C2	F5	109.003	D6	S1	D7	89.492
D6	S1	F8	178.745	D6	S1	F9	89.492
D6	S1	F10	89.562	D7	S1	F8	90.488
D7	S1	F9	177.937	D7	S1	F10	89.098
F8	S1	F9	90.488	F8	S1	F10	89.183
F9	S1	F10	89.098

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

using model chemistry: CCD/6-31G**

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

using model chemistry: CCD/6-31G**

States and conformations

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