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	hartrees
Energy at 0K	-1234.922928
Energy at 298.15K
HF Energy	-1234.922928
Nuclear repulsion energy	893.429077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1203	1184	283.32
2	A'	1056	1040	182.43
3	A'	810	798	314.62
4	A'	805	792	247.14
5	A'	717	706	153.59
6	A'	599	590	1.58
7	A'	555	547	1.19
8	A'	549	541	30.25
9	A'	547	538	9.38
10	A'	511	504	4.27
11	A'	379	373	0.62
12	A'	321	316	0.05
13	A'	283	278	0.37
14	A'	265	261	3.06
15	A'	190	187	0.34
16	A"	1199	1181	277.11
17	A"	810	798	315.74
18	A"	546	538	0.02
19	A"	512	504	4.56
20	A"	443	436	0.00
21	A"	379	373	0.67
22	A"	295	291	0.24
23	A"	196	193	0.26
24	A"	12i	12i	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.638	0.000
C2	-0.349	1.280	0.000
F3	-1.671	1.391	0.000
F4	0.158	1.851	1.086
F5	0.158	1.851	-1.086
F6	-1.385	-1.137	0.000
F7	0.158	-0.664	-1.628
F8	1.727	-0.175	0.000
F9	0.158	-0.664	1.628
F10	0.642	-2.173	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9854	2.7352	2.7163	2.7163	1.6254	1.6282	1.6323	1.6282	1.6073
C2	1.9854		1.3269	1.3275	1.3275	2.6295	2.5855	2.5353	2.5855	3.5919
F3	2.7352	1.3269		2.1762	2.1762	2.5442	3.1964	3.7420	3.1964	4.2485
F4	2.7163	1.3275	2.1762		2.1718	3.5338	3.7001	2.7835	2.5728	4.1959
F5	2.7163	1.3275	2.1762	2.1718		3.5338	2.5728	2.7835	3.7001	4.1959
F6	1.6254	2.6295	2.5442	3.5338	3.5338		2.2920	3.2574	2.2920	2.2758
F7	1.6282	2.5855	3.1964	3.7001	2.5728	2.2920		2.3138	3.2560	2.2719
F8	1.6323	2.5353	3.7420	2.7835	2.7835	3.2574	2.3138		2.3138	2.2737
F9	1.6282	2.5855	3.1964	2.5728	3.7001	2.2920	3.2560	2.3138		2.2719
F10	1.6073	3.5919	4.2485	4.1959	4.1959	2.2758	2.2719	2.2737	2.2719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.728	S1	C2	F4	108.514
S1	C2	F5	108.514	C2	S1	D6	92.936
C2	S1	D7	90.814	C2	S1	F8	88.420
C2	S1	F9	90.814	C2	S1	F10	177.569
F3	C2	F4	110.139	F3	C2	F5	110.139
F4	C2	F5	109.769	D6	S1	D7	89.568
D6	S1	F8	178.645	D6	S1	F9	89.568
D6	S1	F10	89.495	D7	S1	F8	90.413
D7	S1	F9	178.193	D7	S1	F10	89.203
F8	S1	F9	90.413	F8	S1	F10	89.149
F9	S1	F10	89.203

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

using model chemistry: B97D3/aug-cc-pVTZ

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	2.588
2	C	0.950
3	F	-0.306
4	F	-0.323
5	F	-0.323
6	F	-0.517
7	F	-0.513
8	F	-0.520
9	F	-0.513
10	F	-0.523

	x	y	z	Total
	-0.361	1.064	0.000	1.124
CHELPG
AIM
ESP

	x	y	z
x	7.190	-0.268	0.000
y	-0.268	8.231	0.000
z	0.000	0.000	7.119

<r²>	338.489
(<r²>)^1/2	18.398

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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