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	hartrees
Energy at 0K	-1235.298191
Energy at 298.15K	-1235.303220
HF Energy	-1235.298191
Nuclear repulsion energy	904.605967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1257	1215	285.77
2	A'	1129	1091	150.49
3	A'	871	842	328.59
4	A'	860	831	307.59
5	A'	747	722	115.82
6	A'	649	628	3.98
7	A'	599	579	0.20
8	A'	584	564	54.41
9	A'	570	551	0.85
10	A'	536	518	8.72
11	A'	401	387	1.31
12	A'	344	332	0.10
13	A'	302	292	1.02
14	A'	294	284	1.28
15	A'	201	194	0.64
16	A"	1254	1212	280.99
17	A"	871	842	328.26
18	A"	569	550	0.53
19	A"	536	518	8.74
20	A"	466	450	0.00
21	A"	401	388	1.45
22	A"	312	302	0.39
23	A"	212	204	0.52
24	A"	6	6	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.627	0.000
C2	-0.344	1.248	0.000
F3	-1.660	1.365	0.000
F4	0.157	1.823	1.079
F5	0.157	1.823	-1.079
F6	-1.367	-1.122	0.000
F7	0.157	-0.650	-1.608
F8	1.705	-0.163	0.000
F9	0.157	-0.650	1.608
F10	0.639	-2.144	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9420	2.6989	2.6770	2.6770	1.6059	1.6085	1.6120	1.6085	1.5903
C2	1.9420		1.3208	1.3214	1.3214	2.5811	2.5383	2.4879	2.5383	3.5315
F3	2.6989	1.3208		2.1621	2.1621	2.5041	3.1544	3.6953	3.1544	4.1949
F4	2.6770	1.3214	2.1621		2.1583	3.4867	3.6524	2.7393	2.5292	4.1389
F5	2.6770	1.3214	2.1621	2.1583		3.4867	2.5292	2.7393	3.6524	4.1389
F6	1.6059	2.5811	2.5041	3.4867	3.4867		2.2652	3.2177	2.2652	2.2512
F7	1.6085	2.5383	3.1544	3.6524	2.5292	2.2652		2.2847	3.2167	2.2470
F8	1.6120	2.4879	3.6953	2.7393	2.7393	3.2177	2.2847		2.2847	2.2493
F9	1.6085	2.5383	3.1544	2.5292	3.6524	2.2652	3.2167	2.2847		2.2470
F10	1.5903	3.5315	4.1949	4.1389	4.1389	2.2512	2.2470	2.2493	2.2470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.161	S1	C2	F4	108.739
S1	C2	F5	108.739	C2	S1	D6	92.867
C2	S1	D7	90.770	C2	S1	F8	88.348
C2	S1	F9	90.770	C2	S1	F10	177.584
F3	C2	F4	109.831	F3	C2	F5	109.831
F4	C2	F5	109.514	D6	S1	D7	89.610
D6	S1	F8	178.785	D6	S1	F9	89.610
D6	S1	F10	89.549	D7	S1	F8	90.374
D7	S1	F9	178.306	D7	S1	F10	89.245
F8	S1	F9	90.374	F8	S1	F10	89.236
F9	S1	F10	89.245

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

using model chemistry: B3LYP/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	1.062
2	C	0.415
3	F	-0.116
4	F	-0.121
5	F	-0.121
6	F	-0.226
7	F	-0.230
8	F	-0.236
9	F	-0.230
10	F	-0.196

	x	y	z	Total
	-0.318	0.838	0.000	0.896
CHELPG
AIM
ESP

	x	y	z
x	5.741	-0.172	0.000
y	-0.172	6.430	0.000
z	0.000	0.000	5.694

<r²>	330.476
(<r²>)^1/2	18.179

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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