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	hartrees
Energy at 0K	-1228.557634
Energy at 298.15K
HF Energy	-1228.557634
Nuclear repulsion energy	910.640750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1289	1240	224.44
2	A'	1170	1126	78.07
3	A'	1002	964	251.40
4	A'	947	911	350.15
5	A'	714	686	19.42
6	A'	711	684	7.78
7	A'	683	657	0.08
8	A'	596	574	93.87
9	A'	547	527	5.81
10	A'	517	497	14.44
11	A'	397	382	4.42
12	A'	353	340	0.31
13	A'	335	322	0.04
14	A'	296	285	0.61
15	A'	209	201	1.35
16	A"	1284	1235	217.97
17	A"	1002	964	252.25
18	A"	548	527	6.65
19	A"	517	497	13.48
20	A"	458	441	0.07
21	A"	397	382	4.84
22	A"	310	298	0.77
23	A"	222	214	1.23
24	A"	29i	28i	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.164	-0.604	0.000
C2	-0.344	1.182	0.000
F3	-1.695	1.288	0.000
F4	0.157	1.788	1.105
F5	0.157	1.788	-1.105
F6	-1.352	-1.111	0.000
F7	0.157	-0.620	-1.601
F8	1.693	-0.115	0.000
F9	0.157	-0.620	1.601
F10	0.664	-2.113	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8568	2.6525	2.6352	2.6352	1.5983	1.6013	1.6053	1.6013	1.5900
C2	1.8568		1.3554	1.3562	1.3562	2.5047	2.4619	2.4142	2.4619	3.4461
F3	2.6525	1.3554		2.2136	2.2136	2.4233	3.1037	3.6666	3.1037	4.1395
F4	2.6352	1.3562	2.2136		2.2102	3.4498	3.6225	2.6834	2.4585	4.0866
F5	2.6352	1.3562	2.2136	2.2102		3.4498	2.4585	2.6834	3.6225	4.0866
F6	1.5983	2.5047	2.4233	3.4498	3.4498		2.2541	3.2035	2.2541	2.2516
F7	1.6013	2.4619	3.1037	3.6225	2.4585	2.2541		2.2756	3.2024	2.2477
F8	1.6053	2.4142	3.6666	2.6834	2.6834	3.2035	2.2756		2.2756	2.2479
F9	1.6013	2.4619	3.1037	2.4585	3.6225	2.2541	3.2024	2.2756		2.2477
F10	1.5900	3.4461	4.1395	4.0866	4.0866	2.2516	2.2477	2.2479	2.2477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.358	S1	C2	F4	109.209
S1	C2	F5	109.209	C2	S1	D6	92.617
C2	S1	D7	90.470	C2	S1	F8	88.111
C2	S1	F9	90.470	C2	S1	F10	177.529
F3	C2	F4	109.448	F3	C2	F5	109.448
F4	C2	F5	109.148	D6	S1	D7	89.579
D6	S1	F8	179.272	D6	S1	F9	89.579
D6	S1	F10	89.854	D7	S1	F8	90.416
D7	S1	F9	178.765	D7	S1	F10	89.547
F8	S1	F9	90.416	F8	S1	F10	89.418
F9	S1	F10	89.547

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

using model chemistry: B3LYP/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	1.688
2	C	0.515
3	F	-0.254
4	F	-0.255
5	F	-0.255
6	F	-0.289
7	F	-0.292
8	F	-0.294
9	F	-0.292
10	F	-0.271

	x	y	z	Total
	-0.210	0.381	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	4.037	-0.046	0.000
y	-0.046	4.249	0.000
z	0.000	0.000	4.022

<r²>	323.565
(<r²>)^1/2	17.988

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

using model chemistry: B3LYP/3-21G*

States and conformations

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