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	hartrees
Energy at 0K	-1235.099517
Energy at 298.15K	-1235.103623
HF Energy	-1235.099517
Nuclear repulsion energy	879.069145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1202	1199	283.97
2	A'	1020	1017	250.29
3	A'	767	765	139.78
4	A'	756	754	293.14
5	A'	697	695	230.01
6	A'	541	539	0.23
7	A'	535	533	1.49
8	A'	516	515	0.78
9	A'	515	514	39.97
10	A'	465	463	4.46
11	A'	347	346	0.69
12	A'	302	301	0.43
13	A'	266	266	1.15
14	A'	258	258	6.21
15	A'	178	178	0.50
16	A"	1201	1198	279.48
17	A"	757	755	294.34
18	A"	531	529	1.21
19	A"	466	464	4.61
20	A"	394	393	0.00
21	A"	347	346	0.78
22	A"	280	279	1.03
23	A"	188	187	0.32
24	A"	15	15	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.638	0.000
C2	-0.356	1.302	0.000
F3	-1.684	1.400	0.000
F4	0.159	1.861	1.094
F5	0.159	1.861	-1.094
F6	-1.424	-1.153	0.000
F7	0.159	-0.667	-1.670
F8	1.768	-0.163	0.000
F9	0.159	-0.667	1.670
F10	0.653	-2.207	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0072	2.7496	2.7274	2.7274	1.6677	1.6705	1.6751	1.6705	1.6442
C2	2.0072		1.3323	1.3322	1.3322	2.6774	2.6322	2.5799	2.6322	3.6505
F3	2.7496	1.3323		2.1924	2.1924	2.5665	3.2339	3.7898	3.2339	4.2981
F4	2.7274	1.3322	2.1924		2.1888	3.5758	3.7456	2.8076	2.5919	4.2408
F5	2.7274	1.3322	2.1924	2.1888		3.5758	2.5919	2.8076	3.7456	4.2408
F6	1.6677	2.6774	2.5665	3.5758	3.5758		2.3522	3.3425	2.3522	2.3295
F7	1.6705	2.6322	3.2339	3.7456	2.5919	2.3522		2.3734	3.3404	2.3250
F8	1.6751	2.5799	3.7898	2.8076	2.8076	3.3425	2.3734		2.3734	2.3279
F9	1.6705	2.6322	3.2339	2.5919	3.7456	2.3522	3.3404	2.3734		2.3250
F10	1.6442	3.6505	4.2981	4.2408	4.2408	2.3295	2.3250	2.3279	2.3250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.174	S1	C2	F4	107.807
S1	C2	F5	107.807	C2	S1	D6	93.069
C2	S1	D7	90.933	C2	S1	F8	88.474
C2	S1	F9	90.933	C2	S1	F10	177.535
F3	C2	F4	110.740	F3	C2	F5	110.740
F4	C2	F5	110.471	D6	S1	D7	89.601
D6	S1	F8	178.457	D6	S1	F9	89.601
D6	S1	F10	89.395	D7	S1	F8	90.375
D7	S1	F9	178.007	D7	S1	F10	89.083
F8	S1	F9	90.375	F8	S1	F10	89.061
F9	S1	F10	89.083

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

using model chemistry: BLYP/6-311G*

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	1.281
2	C	0.417
3	F	-0.112
4	F	-0.114
5	F	-0.114
6	F	-0.278
7	F	-0.280
8	F	-0.283
9	F	-0.280
10	F	-0.237

	x	y	z	Total
	-0.607	1.888	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	5.697	-0.255	0.000
y	-0.255	6.712	0.000
z	0.000	0.000	5.627

<r²>	347.723
(<r²>)^1/2	18.647

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

using model chemistry: BLYP/6-311G*

States and conformations

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