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	hartrees
Energy at 0K	-1218.161960
Energy at 298.15K	-1218.164374
HF Energy	-1218.161960
Nuclear repulsion energy	834.838698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1322	1180	80.18
2	A'	1074	958	109.05
3	A'	933	832	140.13
4	A'	834	744	159.04
5	A'	657	587	67.16
6	A'	604	539	1.62
7	A'	585	522	0.00
8	A'	470	420	0.76
9	A'	425	379	70.39
10	A'	368	328	11.72
11	A'	277	247	0.40
12	A'	217	194	0.29
13	A'	213	190	0.26
14	A'	200	178	1.19
15	A'	107	96	0.45
16	A"	1322	1180	79.98
17	A"	933	832	140.06
18	A"	470	420	0.74
19	A"	368	329	11.69
20	A"	308	275	0.00
21	A"	277	247	0.35
22	A"	215	192	0.58
23	A"	104	93	0.45
24	A"	9	8	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.167	-0.676	0.000
C2	-0.350	1.402	0.000
F3	-1.735	1.519	0.000
F4	0.180	1.994	1.140
F5	0.180	1.994	-1.140
F6	-1.515	-1.147	0.000
F7	0.180	-0.718	-1.747
F8	1.872	-0.293	0.000
F9	0.180	-0.718	1.747
F10	0.593	-2.364	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1417	2.9050	2.9039	2.9039	1.7466	1.7471	1.7473	1.7471	1.7404
C2	2.1417		1.3896	1.3897	1.3897	2.8020	2.7975	2.7949	2.7975	3.8822
F3	2.9050	1.3896		2.2785	2.2785	2.6749	3.4238	4.0366	3.4238	4.5274
F4	2.9039	1.3897	2.2785		2.2795	3.7467	3.9609	3.0651	2.7797	4.5239
F5	2.9039	1.3897	2.2785	2.2795		3.7467	2.7797	3.0651	3.9609	4.5239
F6	1.7466	2.8020	2.6749	3.7467	3.7467		2.4710	3.4927	2.4710	2.4338
F7	1.7471	2.7975	3.4238	3.9609	2.7797	2.4710		2.4687	3.4930	2.4350
F8	1.7473	2.7949	4.0366	3.0651	3.0651	3.4927	2.4687		2.4687	2.4342
F9	1.7471	2.7975	3.4238	2.7797	3.9609	2.4710	3.4930	2.4687		2.4350
F10	1.7404	3.8822	4.5274	4.5239	4.5239	2.4338	2.4350	2.4342	2.4350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.825	S1	C2	F4	108.758
S1	C2	F5	108.758	C2	S1	D6	91.637
C2	S1	D7	91.431	C2	S1	F8	91.310
C2	S1	F9	91.431	C2	S1	F10	179.834
F3	C2	F4	110.133	F3	C2	F5	110.133
F4	C2	F5	110.193	D6	S1	D7	90.030
D6	S1	F8	177.053	D6	S1	F9	90.030
D6	S1	F10	88.529	D7	S1	F8	89.896
D7	S1	F9	177.135	D7	S1	F10	88.569
F8	S1	F9	89.896	F8	S1	F10	88.524
F9	S1	F10	88.569

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

using model chemistry: B3LYP/STO-3G

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	0.906
2	C	0.187
3	F	-0.067
4	F	-0.067
5	F	-0.067
6	F	-0.179
7	F	-0.180
8	F	-0.180
9	F	-0.180
10	F	-0.172

	x	y	z	Total
	-0.308	1.155	0.000	1.195
CHELPG
AIM
ESP

	x	y	z
x	4.390	-0.508	0.000
y	-0.508	6.342	0.000
z	0.000	0.000	4.266

<r²>	378.842
(<r²>)^1/2	19.464

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

using model chemistry: B3LYP/STO-3G

States and conformations

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