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	hartrees
Energy at 0K	-1233.955929
Energy at 298.15K	-1233.960574
HF Energy	-1233.955929
Nuclear repulsion energy	894.994615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1261	1243	257.60
2	A'	1111	1095	152.26
3	A'	884	872	270.22
4	A'	851	839	255.27
5	A'	725	715	86.39
6	A'	630	622	0.80
7	A'	598	590	0.05
8	A'	553	546	51.03
9	A'	539	531	0.87
10	A'	489	483	7.74
11	A'	366	361	1.15
12	A'	326	322	0.32
13	A'	298	294	2.31
14	A'	278	274	0.34
15	A'	188	185	0.47
16	A"	1258	1241	251.93
17	A"	885	873	270.40
18	A"	536	529	0.03
19	A"	490	484	7.60
20	A"	420	414	0.01
21	A"	367	362	1.40
22	A"	292	288	0.60
23	A"	205	202	0.31
24	A"	21	20	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.619	0.000
C2	-0.350	1.246	0.000
F3	-1.678	1.358	0.000
F4	0.158	1.820	1.090
F5	0.158	1.820	-1.090
F6	-1.392	-1.134	0.000
F7	0.158	-0.646	-1.638
F8	1.730	-0.139	0.000
F9	0.158	-0.646	1.638
F10	0.657	-2.163	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9337	2.7001	2.6719	2.6719	1.6356	1.6381	1.6417	1.6381	1.6219
C2	1.9337		1.3328	1.3330	1.3330	2.5979	2.5536	2.4997	2.5536	3.5548
F3	2.7001	1.3328		2.1850	2.1850	2.5084	3.1735	3.7232	3.1735	4.2254
F4	2.6719	1.3330	2.1850		2.1810	3.5096	3.6779	2.7390	2.5264	4.1598
F5	2.6719	1.3330	2.1850	2.1810		3.5096	2.5264	2.7390	3.6779	4.1598
F6	1.6356	2.5979	2.5084	3.5096	3.5096		2.3070	3.2770	2.3070	2.2933
F7	1.6381	2.5536	3.1735	3.6779	2.5264	2.3070		2.3265	3.2757	2.2875
F8	1.6417	2.4997	3.7232	2.7390	2.7390	3.2770	2.3265		2.3265	2.2905
F9	1.6381	2.5536	3.1735	2.5264	3.6779	2.3070	3.2757	2.3265		2.2875
F10	1.6219	3.5548	4.2254	4.1598	4.1598	2.2933	2.2875	2.2905	2.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.140	S1	C2	F4	108.348
S1	C2	F5	108.348	C2	S1	D6	93.031
C2	S1	D7	90.890	C2	S1	F8	88.321
C2	S1	F9	90.890	C2	S1	F10	177.469
F3	C2	F4	110.092	F3	C2	F5	110.092
F4	C2	F5	109.780	D6	S1	D7	89.615
D6	S1	F8	178.648	D6	S1	F9	89.615
D6	S1	F10	89.500	D7	S1	F8	90.365
D7	S1	F9	178.095	D7	S1	F10	89.126
F8	S1	F9	90.365	F8	S1	F10	89.148
F9	S1	F10	89.126

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

using model chemistry: PBEPBE/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	1.405
2	C	0.512
3	F	-0.179
4	F	-0.180
5	F	-0.180
6	F	-0.280
7	F	-0.284
8	F	-0.287
9	F	-0.284
10	F	-0.242

	x	y	z	Total
	-0.418	1.206	0.000	1.276
CHELPG
AIM
ESP

	x	y	z
x	5.531	-0.202	0.000
y	-0.202	6.293	0.000
z	0.000	0.000	5.472

<r²>	334.132
(<r²>)^1/2	18.279

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

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

States and conformations

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