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	hartrees
Energy at 0K	-1230.433389
Energy at 298.15K	-1230.437729
HF Energy	-1230.433389
Nuclear repulsion energy	870.818762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1343	1209	231.03
2	A'	1065	959	344.99
3	A'	852	767	360.80
4	A'	845	761	226.25
5	A'	730	657	190.23
6	A'	611	550	3.58
7	A'	600	540	0.22
8	A'	546	492	1.97
9	A'	518	467	141.39
10	A'	458	412	29.58
11	A'	348	314	2.28
12	A'	307	276	2.26
13	A'	281	253	8.99
14	A'	265	238	1.69
15	A'	178	160	2.07
16	A"	1338	1204	227.57
17	A"	854	769	359.29
18	A"	543	489	1.63
19	A"	460	414	29.72
20	A"	387	349	0.06
21	A"	347	313	2.91
22	A"	290	261	3.03
23	A"	189	170	1.63
24	A"	8	7	0.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.629	0.000
C2	-0.364	1.307	0.000
F3	-1.695	1.398	0.000
F4	0.156	1.861	1.098
F5	0.156	1.861	-1.098
F6	-1.444	-1.177	0.000
F7	0.156	-0.669	-1.699
F8	1.792	-0.136	0.000
F9	0.156	-0.669	1.699
F10	0.678	-2.221	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0054	2.7486	2.7210	2.7210	1.6964	1.6992	1.7036	1.6992	1.6744
C2	2.0054		1.3344	1.3354	1.3354	2.7088	2.6570	2.5939	2.6570	3.6787
F3	2.7486	1.3344		2.2015	2.2015	2.5879	3.2538	3.8096	3.2538	4.3284
F4	2.7210	1.3354	2.2015		2.1961	3.6052	3.7712	2.8051	2.6002	4.2594
F5	2.7210	1.3354	2.2015	2.1961		3.6052	2.6002	2.8051	3.7712	4.2594
F6	1.6964	2.7088	2.5879	3.6052	3.6052		2.3885	3.3995	2.3885	2.3653
F7	1.6992	2.6570	3.2538	3.7712	2.6002	2.3885		2.4177	3.3974	2.3596
F8	1.7036	2.5939	3.8096	2.8051	2.8051	3.3995	2.4177		2.4177	2.3641
F9	1.6992	2.6570	3.2538	2.6002	3.7712	2.3885	3.3974	2.4177		2.3596
F10	1.6744	3.6787	4.3284	4.2594	4.2594	2.3653	2.3596	2.3641	2.3596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.114	S1	C2	F4	107.371
S1	C2	F5	107.371	C2	S1	D6	93.695
C2	S1	D7	91.269	C2	S1	F8	88.360
C2	S1	F9	91.269	C2	S1	F10	177.182
F3	C2	F4	111.099	F3	C2	F5	111.099
F4	C2	F5	110.630	D6	S1	D7	89.404
D6	S1	F8	177.945	D6	S1	F9	89.404
D6	S1	F10	89.123	D7	S1	F8	90.551
D7	S1	F9	177.262	D7	S1	F10	88.758
F8	S1	F9	90.551	F8	S1	F10	88.822
F9	S1	F10	88.758

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

using model chemistry: HF/SDD

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	1.974
2	C	0.757
3	F	-0.200
4	F	-0.202
5	F	-0.202
6	F	-0.430
7	F	-0.432
8	F	-0.437
9	F	-0.432
10	F	-0.397

	x	y	z	Total
	-0.787	2.201	0.000	2.337
CHELPG
AIM
ESP

	x	y	z
x	5.806	-0.100	0.000
y	-0.100	6.455	0.000
z	0.000	0.000	5.793

<r²>	356.041
(<r²>)^1/2	18.869

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

using model chemistry: HF/SDD

States and conformations

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