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	hartrees
Energy at 0K	-1232.019655
Energy at 298.15K	-1232.025375
HF Energy	-1230.724244
Nuclear repulsion energy	922.019435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1420	1315	302.58
2	A'	1314	1216	114.78
3	A'	1026	950	338.96
4	A'	979	907	380.99
5	A'	812	752	67.87
6	A'	749	693	5.25
7	A'	700	648	0.09
8	A'	643	595	85.58
9	A'	612	567	2.06
10	A'	572	530	17.61
11	A'	436	404	2.66
12	A'	388	359	0.34
13	A'	359	332	0.83
14	A'	328	303	0.44
15	A'	227	211	1.06
16	A"	1413	1308	295.98
17	A"	1026	950	338.21
18	A"	611	566	2.97
19	A"	573	530	16.36
20	A"	500	463	0.06
21	A"	438	405	3.24
22	A"	350	324	0.63
23	A"	244	225	0.85
24	A"	18	16	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.601	0.000
C2	-0.342	1.193	0.000
F3	-1.646	1.317	0.000
F4	0.153	1.773	1.067
F5	0.153	1.773	-1.067
F6	-1.339	-1.111	0.000
F7	0.153	-0.630	-1.583
F8	1.671	-0.125	0.000
F9	0.153	-0.630	1.583
F10	0.651	-2.094	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8620	2.6333	2.6027	2.6027	1.5808	1.5833	1.5864	1.5833	1.5727
C2	1.8620		1.3103	1.3113	1.3113	2.5100	2.4646	2.4061	2.4646	3.4338
F3	2.6333	1.3103		2.1407	2.1407	2.4477	3.0881	3.6175	3.0881	4.1133
F4	2.6027	1.3113	2.1407		2.1337	3.4174	3.5773	2.6546	2.4580	4.0425
F5	2.6027	1.3113	2.1407	2.1337		3.4174	2.4580	2.6546	3.5773	4.0425
F6	1.5808	2.5100	2.4477	3.4174	3.4174		2.2274	3.1669	2.2274	2.2198
F7	1.5833	2.4646	3.0881	3.5773	2.4580	2.2274		2.2508	3.1660	2.2130
F8	1.5864	2.4061	3.6175	2.6546	2.6546	3.1669	2.2508		2.2508	2.2172
F9	1.5833	2.4646	3.0881	2.4580	3.5773	2.2274	3.1660	2.2508		2.2130
F10	1.5727	3.4338	4.1133	4.0425	4.0425	2.2198	2.2130	2.2172	2.2130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	111.020	S1	C2	F4	108.965
S1	C2	F5	108.965	C2	S1	D6	93.254
C2	S1	D7	90.973	C2	S1	F8	88.114
C2	S1	F9	90.973	C2	S1	F10	177.260
F3	C2	F4	109.481	F3	C2	F5	109.481
F4	C2	F5	108.894	D6	S1	D7	89.493
D6	S1	F8	178.632	D6	S1	F9	89.493
D6	S1	F10	89.486	D7	S1	F8	90.484
D7	S1	F9	177.853	D7	S1	F10	89.049
F8	S1	F9	90.484	F8	S1	F10	89.146
F9	S1	F10	89.049

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

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

States and conformations

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