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	hartrees
Energy at 0K	-1235.126182
Energy at 298.15K
HF Energy	-1235.126182
Nuclear repulsion energy	911.928955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1285	1231	287.41
2	A'	1163	1114	133.08
3	A'	898	861	322.20
4	A'	882	845	308.33
5	A'	761	729	105.16
6	A'	675	647	7.08
7	A'	619	593	0.12
8	A'	598	573	58.63
9	A'	581	557	1.53
10	A'	548	525	9.66
11	A'	410	393	1.27
12	A'	352	337	0.07
13	A'	310	297	0.99
14	A'	301	288	0.63
15	A'	204	195	0.54
16	A"	1280	1227	280.92
17	A"	900	862	322.15
18	A"	580	556	1.66
19	A"	548	525	9.36
20	A"	478	458	0.01
21	A"	410	393	1.45
22	A"	319	305	0.26
23	A"	217	208	0.45
24	A"	2i	2i	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.622	0.000
C2	-0.343	1.234	0.000
F3	-1.652	1.354	0.000
F4	0.155	1.809	1.073
F5	0.155	1.809	-1.073
F6	-1.353	-1.116	0.000
F7	0.155	-0.645	-1.594
F8	1.688	-0.157	0.000
F9	0.155	-0.645	1.594
F10	0.639	-2.126	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9220	2.6800	2.6567	2.6567	1.5912	1.5938	1.5975	1.5938	1.5785
C2	1.9220		1.3144	1.3153	1.3153	2.5573	2.5134	2.4618	2.5134	3.4997
F3	2.6800	1.3144		2.1503	2.1503	2.4874	3.1304	3.6659	3.1304	4.1655
F4	2.6567	1.3153	2.1503		2.1457	3.4611	3.6238	2.7143	2.5086	4.1067
F5	2.6567	1.3153	2.1503	2.1457		3.4611	2.5086	2.7143	3.6238	4.1067
F6	1.5912	2.5573	2.4874	3.4611	3.4611		2.2439	3.1885	2.2439	2.2329
F7	1.5938	2.5134	3.1304	3.6238	2.5086	2.2439		2.2645	3.1872	2.2283
F8	1.5975	2.4618	3.6659	2.7143	2.7143	3.1885	2.2645		2.2645	2.2305
F9	1.5938	2.5134	3.1304	2.5086	3.6238	2.2439	3.1872	2.2645		2.2283
F10	1.5785	3.4997	4.1655	4.1067	4.1067	2.2329	2.2283	2.2305	2.2283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.393	S1	C2	F4	108.852
S1	C2	F5	108.852	C2	S1	D6	92.939
C2	S1	D7	90.774	C2	S1	F8	88.266
C2	S1	F9	90.774	C2	S1	F10	177.490
F3	C2	F4	109.707	F3	C2	F5	109.707
F4	C2	F5	109.305	D6	S1	D7	89.582
D6	S1	F8	178.795	D6	S1	F9	89.582
D6	S1	F10	89.571	D7	S1	F8	90.402
D7	S1	F9	178.276	D7	S1	F10	89.243
F8	S1	F9	90.402	F8	S1	F10	89.224
F9	S1	F10	89.243

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

using model chemistry: mPW1PW91/aug-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	2.627
2	C	0.924
3	F	-0.317
4	F	-0.336
5	F	-0.336
6	F	-0.512
7	F	-0.509
8	F	-0.516
9	F	-0.509
10	F	-0.518

	x	y	z	Total
	-0.272	0.691	0.000	0.743
CHELPG
AIM
ESP

	x	y	z
x	6.555	-0.183	0.000
y	-0.183	7.264	0.000
z	0.000	0.000	6.504

<r²>	325.764
(<r²>)^1/2	18.049

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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