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	hartrees
Energy at 0K	-1230.939508
Energy at 298.15K	-1230.945484
HF Energy	-1230.939508
Nuclear repulsion energy	928.993428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1442	1310	355.35
2	A'	1317	1196	148.93
3	A'	991	900	401.26
4	A'	976	886	426.98
5	A'	835	758	115.98
6	A'	745	677	18.36
7	A'	679	617	0.32
8	A'	662	602	84.22
9	A'	643	584	4.80
10	A'	605	550	22.25
11	A'	461	419	3.36
12	A'	401	364	0.32
13	A'	358	325	1.47
14	A'	344	312	0.91
15	A'	234	213	1.55
16	A"	1435	1304	349.37
17	A"	991	900	400.05
18	A"	642	583	6.11
19	A"	605	549	20.63
20	A"	530	482	0.04
21	A"	461	419	3.87
22	A"	366	332	0.88
23	A"	248	225	1.31
24	A"	11	10	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	-0.607	0.000
C2	-0.338	1.202	0.000
F3	-1.627	1.324	0.000
F4	0.152	1.773	1.055
F5	0.152	1.773	-1.055
F6	-1.326	-1.097	0.000
F7	0.152	-0.632	-1.565
F8	1.657	-0.147	0.000
F9	0.152	-0.632	1.565
F10	0.633	-2.085	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8745	2.6287	2.6031	2.6031	1.5623	1.5651	1.5686	1.5651	1.5527
C2	1.8745		1.2951	1.2963	1.2963	2.5026	2.4599	2.4074	2.4599	3.4264
F3	2.6287	1.2951		2.1168	2.1168	2.4402	3.0726	3.5981	3.0726	4.0897
F4	2.6031	1.2963	2.1168		2.1108	3.3970	3.5567	2.6577	2.4585	4.0281
F5	2.6031	1.2963	2.1168	2.1108		3.3970	2.4585	2.6577	3.5567	4.0281
F6	1.5623	2.5026	2.4402	3.3970	3.3970		2.2025	3.1307	2.2025	2.1936
F7	1.5651	2.4599	3.0726	3.5567	2.4585	2.2025		2.2243	3.1297	2.1884
F8	1.5686	2.4074	3.5981	2.6577	2.6577	3.1307	2.2243		2.2243	2.1915
F9	1.5651	2.4599	3.0726	2.4585	3.5567	2.2025	3.1297	2.2243		2.1884
F10	1.5527	3.4264	4.0897	4.0281	4.0281	2.1936	2.1884	2.1915	2.1884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.731	S1	C2	F4	108.995
S1	C2	F5	108.995	C2	S1	D6	93.014
C2	S1	D7	90.856	C2	S1	F8	88.260
C2	S1	F9	90.856	C2	S1	F10	177.455
F3	C2	F4	109.542	F3	C2	F5	109.542
F4	C2	F5	109.007	D6	S1	D7	89.539
D6	S1	F8	178.726	D6	S1	F9	89.539
D6	S1	F10	89.530	D7	S1	F8	90.442
D7	S1	F9	178.096	D7	S1	F10	89.163
F8	S1	F9	90.442	F8	S1	F10	89.196
F9	S1	F10	89.163

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

using model chemistry: HF/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	1.803
2	C	0.694
3	F	-0.223
4	F	-0.228
5	F	-0.228
6	F	-0.367
7	F	-0.369
8	F	-0.374
9	F	-0.369
10	F	-0.339

	x	y	z	Total
	-0.368	0.862	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	4.233	-0.051	0.000
y	-0.051	4.482	0.000
z	0.000	0.000	4.216

<r²>	315.874
(<r²>)^1/2	17.773

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

using model chemistry: HF/6-311G**

States and conformations

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