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	hartrees
Energy at 0K	-1228.450195
Energy at 298.15K
HF Energy	-1228.450195
Nuclear repulsion energy	896.166404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1216	1208	208.92
2	A'	1082	1075	102.42
3	A'	925	919	225.62
4	A'	880	874	300.78
5	A'	673	669	30.48
6	A'	646	642	6.47
7	A'	629	625	0.08
8	A'	552	549	67.12
9	A'	511	508	0.89
10	A'	483	480	12.49
11	A'	366	363	3.25
12	A'	325	323	0.34
13	A'	309	307	0.26
14	A'	272	271	0.65
15	A'	194	193	0.93
16	A"	1213	1205	202.41
17	A"	926	920	227.10
18	A"	511	508	1.27
19	A"	484	480	12.22
20	A"	421	418	0.04
21	A"	365	362	3.51
22	A"	288	286	0.80
23	A"	204	202	0.88
24	A"	31i	30i	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.167	-0.615	0.000
C2	-0.348	1.207	0.000
F3	-1.716	1.304	0.000
F4	0.158	1.816	1.119
F5	0.158	1.816	-1.119
F6	-1.377	-1.128	0.000
F7	0.158	-0.628	-1.630
F8	1.723	-0.114	0.000
F9	0.158	-0.628	1.630
F10	0.675	-2.148	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8934	2.6885	2.6760	2.6760	1.6268	1.6300	1.6345	1.6300	1.6154
C2	1.8934		1.3710	1.3710	1.3710	2.5518	2.5062	2.4566	2.5062	3.5079
F3	2.6885	1.3710		2.2416	2.2416	2.4562	3.1468	3.7197	3.1468	4.1997
F4	2.6760	1.3710	2.2416		2.2387	3.5036	3.6785	2.7252	2.4967	4.1513
F5	2.6760	1.3710	2.2416	2.2387		3.5036	2.4967	2.7252	3.6785	4.1513
F6	1.6268	2.5518	2.4562	3.5036	3.5036		2.2939	3.2612	2.2939	2.2916
F7	1.6300	2.5062	3.1468	3.6785	2.4967	2.2939		2.3173	3.2598	2.2879
F8	1.6345	2.4566	3.7197	2.7252	2.7252	3.2612	2.3173		2.3173	2.2878
F9	1.6300	2.5062	3.1468	2.4967	3.6785	2.2939	3.2598	2.3173		2.2879
F10	1.6154	3.5079	4.1997	4.1513	4.1513	2.2916	2.2879	2.2878	2.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.862	S1	C2	F4	109.073
S1	C2	F5	109.073	C2	S1	D6	92.606
C2	S1	D7	90.366	C2	S1	F8	87.952
C2	S1	F9	90.366	C2	S1	F10	177.444
F3	C2	F4	109.676	F3	C2	F5	109.676
F4	C2	F5	109.464	D6	S1	D7	89.551
D6	S1	F8	179.442	D6	S1	F9	89.551
D6	S1	F10	89.950	D7	S1	F8	90.446
D7	S1	F9	178.866	D7	S1	F10	89.654
F8	S1	F9	90.446	F8	S1	F10	89.492
F9	S1	F10	89.654

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

using model chemistry: BLYP/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	1.530
2	C	0.437
3	F	-0.218
4	F	-0.218
5	F	-0.218
6	F	-0.264
7	F	-0.268
8	F	-0.270
9	F	-0.268
10	F	-0.244

	x	y	z	Total
	-0.249	0.571	0.000	0.623
CHELPG
AIM
ESP

	x	y	z
x	4.414	-0.108	0.000
y	-0.108	4.853	0.000
z	0.000	0.000	4.384

<r²>	332.475
(<r²>)^1/2	18.234

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

using model chemistry: BLYP/3-21G*

States and conformations

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