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	hartrees
Energy at 0K	-1228.395982
Energy at 298.15K
HF Energy	-1228.395982
Nuclear repulsion energy	916.612756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1321	1255	233.58
2	A'	1207	1146	66.09
3	A'	1040	988	261.68
4	A'	977	928	369.81
5	A'	743	706	1.60
6	A'	728	691	21.03
7	A'	709	673	0.08
8	A'	612	581	105.22
9	A'	561	533	9.05
10	A'	528	501	14.12
11	A'	408	387	4.58
12	A'	358	340	0.25
13	A'	340	323	0.02
14	A'	304	289	0.53
15	A'	212	202	1.49
16	A"	1315	1249	226.96
17	A"	1042	989	262.50
18	A"	562	533	9.94
19	A"	526	500	13.02
20	A"	472	448	0.07
21	A"	407	387	5.07
22	A"	315	299	0.62
23	A"	224	213	1.36
24	A"	17i	16i	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.163	-0.600	0.000
C2	-0.341	1.171	0.000
F3	-1.686	1.282	0.000
F4	0.156	1.779	1.099
F5	0.156	1.779	-1.099
F6	-1.341	-1.105	0.000
F7	0.156	-0.617	-1.589
F8	1.680	-0.115	0.000
F9	0.156	-0.617	1.589
F10	0.660	-2.100	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8422	2.6390	2.6210	2.6210	1.5861	1.5889	1.5929	1.5889	1.5794
C2	1.8422		1.3497	1.3507	1.3507	2.4859	2.4434	2.3961	2.4434	3.4209
F3	2.6390	1.3497		2.2022	2.2022	2.4117	3.0864	3.6450	3.0864	4.1162
F4	2.6210	1.3507	2.2022		2.1979	3.4299	3.6007	2.6679	2.4456	4.0627
F5	2.6210	1.3507	2.2022	2.1979		3.4299	2.4456	2.6679	3.6007	4.0627
F6	1.5861	2.4859	2.4117	3.4299	3.4299		2.2367	3.1790	2.2367	2.2349
F7	1.5889	2.4434	3.0864	3.6007	2.4456	2.2367		2.2581	3.1776	2.2308
F8	1.5929	2.3961	3.6450	2.6679	2.6679	3.1790	2.2581		2.2581	2.2312
F9	1.5889	2.4434	3.0864	2.4456	3.6007	2.2367	3.1776	2.2581		2.2308
F10	1.5794	3.4209	4.1162	4.0627	4.0627	2.2349	2.2308	2.2312	2.2308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.590	S1	C2	F4	109.381
S1	C2	F5	109.381	C2	S1	D6	92.649
C2	S1	D7	90.505	C2	S1	F8	88.144
C2	S1	F9	90.505	C2	S1	F10	177.532
F3	C2	F4	109.278	F3	C2	F5	109.278
F4	C2	F5	108.907	D6	S1	D7	89.572
D6	S1	F8	179.207	D6	S1	F9	89.572
D6	S1	F10	89.819	D7	S1	F8	90.421
D7	S1	F9	178.705	D7	S1	F10	89.513
F8	S1	F9	90.421	F8	S1	F10	89.388
F9	S1	F10	89.513

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

using model chemistry: mPW1PW91/3-21G*

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	1.738
2	C	0.527
3	F	-0.265
4	F	-0.266
5	F	-0.266
6	F	-0.295
7	F	-0.298
8	F	-0.300
9	F	-0.298
10	F	-0.278

	x	y	z	Total
	-0.186	0.289	0.000	0.343
CHELPG
AIM
ESP

	x	y	z
x	3.921	-0.028	0.000
y	-0.028	4.066	0.000
z	0.000	0.000	3.910

<r²>	320.034
(<r²>)^1/2	17.890

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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