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	hartrees
Energy at 0K	-208.868103
Energy at 298.15K	-208.871122
HF Energy	-208.868103
Nuclear repulsion energy	393.204638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1186	1156	216.11
2	A'	923	899	382.79
3	A'	769	750	226.48
4	A'	716	697	59.55
5	A'	650	633	203.08
6	A'	513	500	14.73
7	A'	500	488	0.06
8	A'	483	471	3.12
9	A'	416	405	51.17
10	A'	352	343	9.35
11	A'	272	265	0.37
12	A'	241	235	2.35
13	A'	226	221	12.11
14	A'	207	202	0.97
15	A'	140	137	0.55
16	A"	1186	1156	213.37
17	A"	771	751	226.55
18	A"	481	469	3.15
19	A"	353	344	9.26
20	A"	292	285	0.02
21	A"	271	264	0.43
22	A"	232	226	2.83
23	A"	148	144	0.32
24	A"	11	11	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.164	-0.652	0.000
C2	-0.376	1.389	0.000
F3	-1.738	1.463	0.000
F4	0.161	1.936	1.128
F5	0.161	1.936	-1.128
F6	-1.536	-1.223	0.000
F7	0.161	-0.695	-1.794
F8	1.889	-0.146	0.000
F9	0.161	-0.695	1.794
F10	0.698	-2.342	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1116	2.8446	2.8231	2.8231	1.7931	1.7943	1.7979	1.7943	1.7718
C2	2.1116		1.3638	1.3635	1.3635	2.8577	2.8019	2.7365	2.8019	3.8823
F3	2.8446	1.3638		2.2586	2.2586	2.6934	3.3885	3.9680	3.3885	4.5177
F4	2.8231	1.3635	2.2586		2.2555	3.7587	3.9317	2.9313	2.7142	4.4561
F5	2.8231	1.3635	2.2586	2.2555		3.7587	2.7142	2.9313	3.9317	4.4561
F6	1.7931	2.8577	2.6934	3.7587	3.7587		2.5247	3.5903	2.5247	2.4985
F7	1.7943	2.8019	3.3885	3.9317	2.7142	2.5247		2.5508	3.5875	2.4932
F8	1.7979	2.7365	3.9680	2.9313	2.9313	3.5903	2.5508		2.5508	2.4979
F9	1.7943	2.8019	3.3885	2.7142	3.9317	2.5247	3.5875	2.5508		2.4932
F10	1.7718	3.8823	4.5177	4.4561	4.4561	2.4985	2.4932	2.4979	2.4932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	107.930	S1	C2	F4	106.670
S1	C2	F5	106.670	C2	S1	D6	93.730
C2	S1	D7	91.306	C2	S1	F8	88.469
C2	S1	F9	91.306	C2	S1	F10	177.279
F3	C2	F4	111.814	F3	C2	F5	111.814
F4	C2	F5	111.600	D6	S1	D7	89.463
D6	S1	F8	177.801	D6	S1	F9	89.463
D6	S1	F10	88.991	D7	S1	F8	90.488
D7	S1	F9	177.235	D7	S1	F10	88.717
F8	S1	F9	90.488	F8	S1	F10	88.811
F9	S1	F10	88.717

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

using model chemistry: B3LYP/CEP-121G

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	1.222
2	C	0.205
3	F	-0.026
4	F	-0.025
5	F	-0.025
6	F	-0.279
7	F	-0.283
8	F	-0.287
9	F	-0.283
10	F	-0.221

	x	y	z	Total
	-0.923	2.968	0.000	3.109
CHELPG
AIM
ESP

	x	y	z
x	7.307	-0.329	0.000
y	-0.329	8.807	0.000
z	0.000	0.000	7.228

<r²>	303.179
(<r²>)^1/2	17.412

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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