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	hartrees
Energy at 0K	-1234.426612
Energy at 298.15K
HF Energy	-1234.426612
Nuclear repulsion energy	898.960986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1200	1186	283.60
2	A'	1078	1065	143.34
3	A'	831	821	318.16
4	A'	824	814	290.57
5	A'	717	708	114.75
6	A'	619	611	2.56
7	A'	566	559	0.58
8	A'	560	554	42.23
9	A'	548	542	0.71
10	A'	517	511	5.75
11	A'	386	381	0.94
12	A'	331	327	0.07
13	A'	289	285	1.02
14	A'	281	277	1.20
15	A'	193	191	0.45
16	A"	1197	1182	278.05
17	A"	832	822	318.28
18	A"	547	540	0.35
19	A"	518	511	5.75
20	A"	452	446	0.00
21	A"	387	382	1.03
22	A"	300	297	0.29
23	A"	206	203	0.34
24	A"	4i	4i	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.633	0.000
C2	-0.348	1.263	0.000
F3	-1.670	1.377	0.000
F4	0.157	1.837	1.087
F5	0.157	1.837	-1.087
F6	-1.378	-1.137	0.000
F7	0.157	-0.656	-1.622
F8	1.718	-0.159	0.000
F9	0.157	-0.656	1.622
F10	0.649	-2.160	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9630	2.7193	2.6983	2.6983	1.6200	1.6226	1.6265	1.6226	1.6035
C2	1.9630		1.3272	1.3284	1.3284	2.6113	2.5634	2.5080	2.5634	3.5656
F3	2.7193	1.3272		2.1748	2.1748	2.5304	3.1787	3.7201	3.1787	4.2298
F4	2.6983	1.3284	2.1748		2.1730	3.5183	3.6819	2.7575	2.5506	4.1717
F5	2.6983	1.3284	2.1748	2.1730		3.5183	2.5506	2.7575	3.6819	4.1717
F6	1.6200	2.6113	2.5304	3.5183	3.5183		2.2841	3.2463	2.2841	2.2708
F7	1.6226	2.5634	3.1787	3.6819	2.5506	2.2841		2.3058	3.2447	2.2663
F8	1.6265	2.5080	3.7201	2.7575	2.7575	3.2463	2.3058		2.3058	2.2686
F9	1.6226	2.5634	3.1787	2.5506	3.6819	2.2841	3.2447	2.3058		2.2663
F10	1.6035	3.5656	4.2298	4.1717	4.1717	2.2708	2.2663	2.2686	2.2663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.969	S1	C2	F4	108.590
S1	C2	F5	108.590	C2	S1	D6	93.076
C2	S1	D7	90.765	C2	S1	F8	88.127
C2	S1	F9	90.765	C2	S1	F10	177.355
F3	C2	F4	109.956	F3	C2	F5	109.956
F4	C2	F5	109.749	D6	S1	D7	89.567
D6	S1	F8	178.797	D6	S1	F9	89.567
D6	S1	F10	89.569	D7	S1	F8	90.417
D7	S1	F9	178.281	D7	S1	F10	89.254
F8	S1	F9	90.417	F8	S1	F10	89.228
F9	S1	F10	89.254

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.716
2	C	0.327
3	F	-0.085
4	F	-0.085
5	F	-0.085
6	F	-0.157
7	F	-0.159
8	F	-0.161
9	F	-0.159
10	F	-0.151

	x	y	z	Total
	-0.296	0.776	0.000	0.830
CHELPG
AIM
ESP

	x	y	z
x	6.313	-0.218	0.000
y	-0.218	7.144	0.000
z	0.000	0.000	6.247

<r²>	334.301
(<r²>)^1/2	18.284

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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