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	hartrees
Energy at 0K	-1235.315109
Energy at 298.15K	-1235.320060
HF Energy	-1235.315109
Nuclear repulsion energy	903.473288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1246	1206	284.23
2	A'	1118	1081	153.97
3	A'	857	829	321.97
4	A'	849	821	285.61
5	A'	742	718	127.52
6	A'	642	621	4.72
7	A'	590	571	0.18
8	A'	577	558	51.67
9	A'	567	548	1.15
10	A'	532	515	8.19
11	A'	397	384	1.06
12	A'	339	328	0.08
13	A'	298	289	0.94
14	A'	290	280	1.37
15	A'	197	190	0.54
16	A"	1242	1202	278.24
17	A"	857	830	322.24
18	A"	566	547	0.40
19	A"	533	516	8.24
20	A"	462	447	0.00
21	A"	397	384	1.17
22	A"	310	299	0.29
23	A"	208	201	0.43
24	A"	4	4	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.629	0.000
C2	-0.342	1.237	0.000
F3	-1.658	1.367	0.000
F4	0.154	1.826	1.077
F5	0.154	1.826	-1.077
F6	-1.353	-1.121	0.000
F7	0.154	-0.652	-1.595
F8	1.691	-0.163	0.000
F9	0.154	-0.652	1.595
F10	0.643	-2.138	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9330	2.7010	2.6807	2.6807	1.5926	1.5951	1.5985	1.5951	1.5843
C2	1.9330		1.3223	1.3240	1.3240	2.5656	2.5215	2.4690	2.5215	3.5165
F3	2.7010	1.3223		2.1576	2.1576	2.5065	3.1469	3.6822	3.1469	4.1930
F4	2.6807	1.3240	2.1576		2.1540	3.4807	3.6438	2.7348	2.5312	4.1371
F5	2.6807	1.3240	2.1576	2.1540		3.4807	2.5312	2.7348	3.6438	4.1371
F6	1.5926	2.5656	2.5065	3.4807	3.4807		2.2439	3.1909	2.2439	2.2398
F7	1.5951	2.5215	3.1469	3.6438	2.5312	2.2439		2.2680	3.1899	2.2345
F8	1.5985	2.4690	3.6822	2.7348	2.7348	3.1909	2.2680		2.2680	2.2362
F9	1.5951	2.5215	3.1469	2.5312	3.6438	2.2439	3.1899	2.2680		2.2345
F10	1.5843	3.5165	4.1930	4.1371	4.1371	2.2398	2.2345	2.2362	2.2345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.743	S1	C2	F4	109.359
S1	C2	F5	109.359	C2	S1	D6	92.880
C2	S1	D7	90.716	C2	S1	F8	88.185
C2	S1	F9	90.716	C2	S1	F10	177.454
F3	C2	F4	109.243	F3	C2	F5	109.243
F4	C2	F5	108.866	D6	S1	D7	89.487
D6	S1	F8	178.935	D6	S1	F9	89.487
D6	S1	F10	89.666	D7	S1	F8	90.500
D7	S1	F9	178.278	D7	S1	F10	89.306
F8	S1	F9	90.500	F8	S1	F10	89.269
F9	S1	F10	89.306

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

using model chemistry: B3LYPultrafine/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	2.715
2	C	0.918
3	F	-0.322
4	F	-0.337
5	F	-0.337
6	F	-0.525
7	F	-0.521
8	F	-0.529
9	F	-0.521
10	F	-0.539

	x	y	z	Total
	-0.307	0.831	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	6.791	-0.211	0.000
y	-0.211	7.612	0.000
z	0.000	0.000	6.734

<r²>	331.760
(<r²>)^1/2	18.214

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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