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	hartrees
Energy at 0K	-1234.809996
Energy at 298.15K	-1234.814393
HF Energy	-1234.809996
Nuclear repulsion energy	887.027591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1230	1220	250.05
2	A'	1075	1066	176.67
3	A'	851	844	265.10
4	A'	823	816	238.50
5	A'	711	705	94.84
6	A'	604	599	1.99
7	A'	576	571	0.06
8	A'	538	534	44.35
9	A'	530	526	2.50
10	A'	477	473	6.33
11	A'	356	353	1.06
12	A'	315	313	0.32
13	A'	284	282	2.84
14	A'	272	269	0.38
15	A'	183	182	0.46
16	A"	1228	1218	245.20
17	A"	851	844	265.37
18	A"	527	523	0.20
19	A"	477	473	6.29
20	A"	408	405	0.00
21	A"	357	354	1.24
22	A"	285	283	0.66
23	A"	197	196	0.31
24	A"	18	18	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.629	0.000
C2	-0.352	1.265	0.000
F3	-1.684	1.372	0.000
F4	0.159	1.835	1.096
F5	0.159	1.835	-1.096
F6	-1.401	-1.137	0.000
F7	0.159	-0.650	-1.646
F8	1.741	-0.150	0.000
F9	0.159	-0.650	1.646
F10	0.655	-2.180	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9627	2.7225	2.6970	2.6970	1.6433	1.6459	1.6498	1.6459	1.6275
C2	1.9627		1.3362	1.3368	1.3368	2.6209	2.5764	2.5268	2.5764	3.5894
F3	2.7225	1.3362		2.1934	2.1934	2.5247	3.1926	3.7481	3.1926	4.2531
F4	2.6970	1.3368	2.1934		2.1920	3.5307	3.7005	2.7654	2.5454	4.1916
F5	2.6970	1.3368	2.1934	2.1920		3.5307	2.5454	2.7654	3.7005	4.1916
F6	1.6433	2.6209	2.5247	3.5307	3.5307		2.3189	3.2930	2.3189	2.3055
F7	1.6459	2.5764	3.1926	3.7005	2.5454	2.3189		2.3371	3.2915	2.3013
F8	1.6498	2.5268	3.7481	2.7654	2.7654	3.2930	2.3371		2.3371	2.3018
F9	1.6459	2.5764	3.1926	2.5454	3.7005	2.3189	3.2915	2.3371		2.3013
F10	1.6275	3.5894	4.2531	4.1916	4.1916	2.3055	2.3013	2.3018	2.3013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.773	S1	C2	F4	108.146
S1	C2	F5	108.146	C2	S1	D6	92.812
C2	S1	D7	90.677	C2	S1	F8	88.323
C2	S1	F9	90.677	C2	S1	F10	177.552
F3	C2	F4	110.290	F3	C2	F5	110.290
F4	C2	F5	110.141	D6	S1	D7	89.657
D6	S1	F8	178.865	D6	S1	F9	89.657
D6	S1	F10	89.636	D7	S1	F8	90.330
D7	S1	F9	178.511	D7	S1	F10	89.337
F8	S1	F9	90.330	F8	S1	F10	89.229
F9	S1	F10	89.337

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

using model chemistry: BLYP/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	1.424
2	C	0.535
3	F	-0.182
4	F	-0.182
5	F	-0.182
6	F	-0.288
7	F	-0.292
8	F	-0.295
9	F	-0.292
10	F	-0.246

	x	y	z	Total
	-0.448	1.327	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	5.636	-0.235	0.000
y	-0.235	6.527	0.000
z	0.000	0.000	5.572

<r²>	339.937
(<r²>)^1/2	18.437

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

using model chemistry: BLYP/6-31G*

States and conformations

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