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	hartrees
Energy at 0K	-1225.659422
Energy at 298.15K
HF Energy	-1224.472471
Nuclear repulsion energy	913.985755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1317	1253	225.66
2	A'	1223	1164	56.86
3	A'	1049	998	265.86
4	A'	985	937	390.85
5	A'	758	721	0.14
6	A'	726	691	15.16
7	A'	718	683	0.07
8	A'	629	598	115.07
9	A'	577	549	15.35
10	A'	537	510	12.07
11	A'	424	403	5.85
12	A'	378	360	0.23
13	A'	355	338	0.06
14	A'	314	299	0.51
15	A'	227	216	1.82
16	A"	1311	1247	218.71
17	A"	1051	999	266.85
18	A"	579	550	16.19
19	A"	535	509	10.82
20	A"	492	468	0.16
21	A"	424	404	6.59
22	A"	326	310	0.59
23	A"	240	228	1.62
24	A"	10i	10i	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.164	-0.600	0.000
C2	-0.344	1.164	0.000
F3	-1.701	1.277	0.000
F4	0.157	1.781	1.108
F5	0.157	1.781	-1.108
F6	-1.342	-1.111	0.000
F7	0.157	-0.616	-1.593
F8	1.683	-0.104	0.000
F9	0.157	-0.616	1.593
F10	0.670	-2.102	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8360	2.6466	2.6258	2.6258	1.5906	1.5932	1.5974	1.5932	1.5844
C2	1.8360		1.3619	1.3630	1.3630	2.4847	2.4409	2.3906	2.4409	3.4196
F3	2.6466	1.3619		2.2209	2.2209	2.4154	3.0944	3.6548	3.0944	4.1280
F4	2.6258	1.3630	2.2209		2.2155	3.4404	3.6109	2.6658	2.4454	4.0697
F5	2.6258	1.3630	2.2209	2.2155		3.4404	2.4454	2.6658	3.6109	4.0697
F6	1.5906	2.4847	2.4154	3.4404	3.4404		2.2427	3.1879	2.2427	2.2427
F7	1.5932	2.4409	3.0944	3.6109	2.4454	2.2427		2.2646	3.1862	2.2379
F8	1.5974	2.3906	3.6548	2.6658	2.6658	3.1879	2.2646		2.2646	2.2397
F9	1.5932	2.4409	3.0944	2.4454	3.6109	2.2427	3.1862	2.2646		2.2379
F10	1.5844	3.4196	4.1280	4.0697	4.0697	2.2427	2.2379	2.2397	2.2379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.834	S1	C2	F4	109.444
S1	C2	F5	109.444	C2	S1	D6	92.675
C2	S1	D7	90.479	C2	S1	F8	87.968
C2	S1	F9	90.479	C2	S1	F10	177.449
F3	C2	F4	109.181	F3	C2	F5	109.181
F4	C2	F5	108.723	D6	S1	D7	89.564
D6	S1	F8	179.357	D6	S1	F9	89.564
D6	S1	F10	89.876	D7	S1	F8	90.431
D7	S1	F9	178.734	D7	S1	F10	89.540
F8	S1	F9	90.431	F8	S1	F10	89.481
F9	S1	F10	89.540

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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