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	hartrees
Energy at 0K	-1232.399782
Energy at 298.15K	-1232.404981
HF Energy	-1230.714661
Nuclear repulsion energy	907.263078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1321	1246	274.23
2	A'	1213	1144	121.32
3	A'	950	896	295.29
4	A'	909	857	324.49
5	A'	760	716	69.06
6	A'	687	648	0.71
7	A'	648	611	0.07
8	A'	596	562	66.50
9	A'	571	538	0.60
10	A'	530	499	13.54
11	A'	402	379	2.01
12	A'	361	340	0.40
13	A'	335	316	1.13
14	A'	302	285	0.42
15	A'	212	200	0.76
16	A"	1316	1241	267.49
17	A"	950	896	295.21
18	A"	569	537	0.78
19	A"	531	500	13.00
20	A"	460	434	0.04
21	A"	403	380	2.52
22	A"	325	306	0.66
23	A"	228	215	0.56
24	A"	17	16	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.604	0.000
C2	-0.351	1.211	0.000
F3	-1.672	1.307	0.000
F4	0.155	1.777	1.086
F5	0.155	1.777	-1.086
F6	-1.373	-1.120	0.000
F7	0.155	-0.622	-1.620
F8	1.705	-0.106	0.000
F9	0.155	-0.622	1.620
F10	0.667	-2.126	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8864	2.6480	2.6179	2.6179	1.6173	1.6198	1.6234	1.6198	1.6035
C2	1.8864		1.3247	1.3253	1.3253	2.5455	2.4978	2.4418	2.4978	3.4890
F3	2.6480	1.3247		2.1769	2.1769	2.4456	3.1116	3.6610	3.1116	4.1541
F4	2.6179	1.3253	2.1769		2.1727	3.4509	3.6163	2.6703	2.4575	4.0838
F5	2.6179	1.3253	2.1769	2.1727		3.4509	2.4575	2.6703	3.6163	4.0838
F6	1.6173	2.5455	2.4456	3.4509	3.4509		2.2818	3.2406	2.2818	2.2741
F7	1.6198	2.4978	3.1116	3.6163	2.4575	2.2818		2.3004	3.2395	2.2690
F8	1.6234	2.4418	3.6610	2.6703	2.6703	3.2406	2.3004		2.3004	2.2712
F9	1.6198	2.4978	3.1116	2.4575	3.6163	2.2818	3.2395	2.3004		2.2690
F10	1.6035	3.4890	4.1541	4.0838	4.0838	2.2741	2.2690	2.2712	2.2690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.871	S1	C2	F4	107.921
S1	C2	F5	107.921	C2	S1	D6	92.868
C2	S1	D7	90.533	C2	S1	F8	87.837
C2	S1	F9	90.533	C2	S1	F10	177.307
F3	C2	F4	110.471	F3	C2	F5	110.471
F4	C2	F5	110.113	D6	S1	D7	89.638
D6	S1	F8	179.295	D6	S1	F9	89.638
D6	S1	F10	89.826	D7	S1	F8	90.355
D7	S1	F9	178.741	D7	S1	F10	89.484
F8	S1	F9	90.355	F8	S1	F10	89.469
F9	S1	F10	89.484

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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