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	hartrees
Energy at 0K	-1234.543772
Energy at 298.15K	-1234.547112
HF Energy	-1234.543772
Nuclear repulsion energy	850.009245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1268	1220	201.75
2	A'	1007	969	311.36
3	A'	829	797	202.12
4	A'	772	742	99.80
5	A'	683	657	140.33
6	A'	561	540	8.79
7	A'	547	526	0.05
8	A'	502	483	3.19
9	A'	441	424	60.27
10	A'	368	354	11.64
11	A'	289	278	0.21
12	A'	254	244	4.08
13	A'	248	238	8.87
14	A'	215	206	1.07
15	A'	145	139	0.52
16	A"	1267	1219	196.96
17	A"	829	797	202.69
18	A"	499	480	3.25
19	A"	370	356	11.52
20	A"	305	294	0.03
21	A"	285	274	0.36
22	A"	244	234	3.79
23	A"	156	150	0.28
24	A"	3	3	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.631	0.000
C2	-0.371	1.334	0.000
F3	-1.721	1.400	0.000
F4	0.156	1.883	1.116
F5	0.156	1.883	-1.116
F6	-1.498	-1.206	0.000
F7	0.156	-0.669	-1.759
F8	1.845	-0.109	0.000
F9	0.156	-0.669	1.759
F10	0.711	-2.282	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0357	2.7696	2.7512	2.7512	1.7570	1.7591	1.7622	1.7591	1.7400
C2	2.0357		1.3516	1.3511	1.3511	2.7783	2.7166	2.6439	2.7166	3.7742
F3	2.7696	1.3516		2.2361	2.2361	2.6153	3.3007	3.8719	3.3007	4.4127
F4	2.7512	1.3511	2.2361		2.2327	3.6775	3.8444	2.8407	2.6318	4.3483
F5	2.7512	1.3511	2.2361	2.2327		3.6775	2.6318	2.8407	3.8444	4.3483
F6	1.7570	2.7783	2.6153	3.6775	3.6775		2.4733	3.5187	2.4733	2.4575
F7	1.7591	2.7166	3.3007	3.8444	2.6318	2.4733		2.5021	3.5174	2.4504
F8	1.7622	2.6439	3.8719	2.8407	2.8407	3.5187	2.5021		2.5021	2.4517
F9	1.7591	2.7166	3.3007	2.6318	3.8444	2.4733	3.5174	2.5021		2.4504
F10	1.7400	3.7742	4.4127	4.3483	4.3483	2.4575	2.4504	2.4517	2.4504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	107.996	S1	C2	F4	106.904
S1	C2	F5	106.904	C2	S1	D6	93.913
C2	S1	D7	91.130	C2	S1	F8	87.933
C2	S1	F9	91.130	C2	S1	F10	176.795
F3	C2	F4	111.657	F3	C2	F5	111.657
F4	C2	F5	111.427	D6	S1	D7	89.401
D6	S1	F8	178.154	D6	S1	F9	89.401
D6	S1	F10	89.292	D7	S1	F8	90.564
D7	S1	F9	177.509	D7	S1	F10	88.901
F8	S1	F9	90.564	F8	S1	F10	88.862
F9	S1	F10	88.901

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

using model chemistry: B3LYP/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	1.646
2	C	0.572
3	F	-0.193
4	F	-0.190
5	F	-0.190
6	F	-0.334
7	F	-0.339
8	F	-0.343
9	F	-0.339
10	F	-0.290

	x	y	z	Total
	-0.830	2.548	0.000	2.680
CHELPG
AIM
ESP

	x	y	z
x	6.099	-0.198	0.000
y	-0.198	7.092	0.000
z	0.000	0.000	6.062

<r²>	367.333
(<r²>)^1/2	19.166

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

using model chemistry: B3LYP/6-31G

States and conformations

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