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	hartrees
Energy at 0K	-1218.184832
Energy at 298.15K	-1218.187544
HF Energy	-1218.184832
Nuclear repulsion energy	844.029380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1359	1200	82.14
2	A'	1103	974	104.35
3	A'	963	850	146.02
4	A'	860	760	171.93
5	A'	675	596	65.42
6	A'	623	550	1.99
7	A'	606	536	0.01
8	A'	483	427	0.75
9	A'	441	389	76.82
10	A'	382	337	13.45
11	A'	289	256	0.55
12	A'	247	218	0.73
13	A'	226	199	0.43
14	A'	213	188	0.73
15	A'	134	118	0.64
16	A"	1358	1199	81.86
17	A"	964	851	145.90
18	A"	482	426	0.71
19	A"	381	337	13.80
20	A"	320	282	0.00
21	A"	287	254	0.38
22	A"	224	197	0.67
23	A"	106	94	0.53
24	A"	6	5	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.167	-0.665	0.000
C2	-0.344	1.378	0.000
F3	-1.720	1.486	0.000
F4	0.179	1.971	1.131
F5	0.179	1.971	-1.131
F6	-1.501	-1.122	0.000
F7	0.179	-0.707	-1.729
F8	1.856	-0.289	0.000
F9	0.179	-0.707	1.729
F10	0.581	-2.338	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1061	2.8616	2.8687	2.8687	1.7291	1.7295	1.7299	1.7295	1.7235
C2	2.1061		1.3802	1.3802	1.3802	2.7545	2.7586	2.7603	2.7586	3.8296
F3	2.8616	1.3802		2.2629	2.2629	2.6172	3.3770	3.9922	3.3770	4.4633
F4	2.8687	1.3802	2.2629		2.2626	3.6969	3.9182	3.0333	2.7438	4.4733
F5	2.8687	1.3802	2.2629	2.2626		3.6969	2.7438	3.0333	3.9182	4.4733
F6	1.7291	2.7545	2.6172	3.6969	3.6969		2.4458	3.4580	2.4458	2.4112
F7	1.7295	2.7586	3.3770	3.9182	2.7438	2.4458		2.4444	3.4579	2.4108
F8	1.7299	2.7603	3.9922	3.0333	3.0333	3.4580	2.4444		2.4444	2.4127
F9	1.7295	2.7586	3.3770	2.7438	3.9182	2.4458	3.4579	2.4444		2.4108
F10	1.7235	3.8296	4.4633	4.4733	4.4733	2.4112	2.4108	2.4127	2.4108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.534	S1	C2	F4	108.955
S1	C2	F5	108.955	C2	S1	D6	91.273
C2	S1	D7	91.438	C2	S1	F8	91.499
C2	S1	F9	91.438	C2	S1	F10	179.866
F3	C2	F4	110.128	F3	C2	F5	110.128
F4	C2	F5	110.102	D6	S1	D7	90.012
D6	S1	F8	177.228	D6	S1	F9	90.012
D6	S1	F10	88.593	D7	S1	F8	89.919
D7	S1	F9	177.124	D7	S1	F10	88.563
F8	S1	F9	89.919	F8	S1	F10	88.636
F9	S1	F10	88.563

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

using model chemistry: B1B95/STO-3G

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	0.953
2	C	0.207
3	F	-0.075
4	F	-0.075
5	F	-0.075
6	F	-0.188
7	F	-0.188
8	F	-0.189
9	F	-0.188
10	F	-0.181

	x	y	z
x	4.234	-0.454	0.000
y	-0.454	5.968	0.000
z	0.000	0.000	4.123

<r²>	370.875
(<r²>)^1/2	19.258

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

using model chemistry: B1B95/STO-3G

States and conformations

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