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	hartrees
Energy at 0K	-1230.725213
Energy at 298.15K	-1230.731176
HF Energy	-1230.725213
Nuclear repulsion energy	927.280166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1456	1314	321.17
2	A'	1348	1217	122.53
3	A'	1049	946	363.13
4	A'	1002	905	416.41
5	A'	834	753	72.45
6	A'	768	693	7.74
7	A'	717	647	0.10
8	A'	664	599	91.46
9	A'	633	572	3.18
10	A'	595	537	18.37
11	A'	454	410	2.98
12	A'	401	362	0.28
13	A'	367	331	0.80
14	A'	341	308	0.46
15	A'	234	211	1.26
16	A"	1449	1308	314.89
17	A"	1049	947	362.18
18	A"	633	571	4.32
19	A"	594	537	16.88
20	A"	522	471	0.06
21	A"	456	412	3.54
22	A"	362	327	0.61
23	A"	250	226	1.04
24	A"	16	14	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.156	-0.601	0.000
C2	-0.339	1.193	0.000
F3	-1.634	1.322	0.000
F4	0.153	1.770	1.059
F5	0.153	1.770	-1.059
F6	-1.329	-1.103	0.000
F7	0.153	-0.632	-1.570
F8	1.660	-0.137	0.000
F9	0.153	-0.632	1.570
F10	0.640	-2.085	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8614	2.6276	2.5976	2.5976	1.5681	1.5705	1.5735	1.5705	1.5603
C2	1.8614		1.3017	1.3027	1.3027	2.5000	2.4569	2.4010	2.4569	3.4209
F3	2.6276	1.3017		2.1251	2.1251	2.4433	3.0780	3.6027	3.0780	4.0960
F4	2.5976	1.3027	2.1251		2.1186	3.4018	3.5615	2.6521	2.4558	4.0277
F5	2.5976	1.3027	2.1251	2.1186		3.4018	2.4558	2.6521	3.5615	4.0277
F6	1.5681	2.5000	2.4433	3.4018	3.4018		2.2099	3.1413	2.2099	2.2011
F7	1.5705	2.4569	3.0780	3.5615	2.4558	2.2099		2.2320	3.1404	2.1943
F8	1.5735	2.4010	3.6027	2.6521	2.6521	3.1413	2.2320		2.2320	2.1983
F9	1.5705	2.4569	3.0780	2.4558	3.5615	2.2099	3.1404	2.2320		2.1943
F10	1.5603	3.4209	4.0960	4.0277	4.0277	2.2011	2.1943	2.1983	2.1943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	111.109	S1	C2	F4	109.081
S1	C2	F5	109.081	C2	S1	D6	93.204
C2	S1	D7	91.029	C2	S1	F8	88.276
C2	S1	F9	91.029	C2	S1	F10	177.367
F3	C2	F4	109.362	F3	C2	F5	109.362
F4	C2	F5	108.809	D6	S1	D7	89.516
D6	S1	F8	178.520	D6	S1	F9	89.516
D6	S1	F10	89.429	D7	S1	F8	90.458
D7	S1	F9	177.772	D7	S1	F10	88.992
F8	S1	F9	90.458	F8	S1	F10	89.091
F9	S1	F10	88.992

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

using model chemistry: HF/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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Number	Element	Mulliken
1	S	1.972
2	C	0.873
3	F	-0.312
4	F	-0.316
5	F	-0.316
6	F	-0.383
7	F	-0.388
8	F	-0.395
9	F	-0.388
10	F	-0.348

	x	y	z	Total
	-0.301	0.655	0.000	0.721
CHELPG
AIM
ESP

	x	y	z
x	4.487	-0.084	0.000
y	-0.084	4.837	0.000
z	0.000	0.000	4.462

<r²>	315.405
(<r²>)^1/2	17.760

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

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

States and conformations

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