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	hartrees
Energy at 0K	-1228.231095
Energy at 298.15K
HF Energy	-1228.231095
Nuclear repulsion energy	913.088479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1303	1250	230.64
2	A'	1185	1137	72.11
3	A'	1021	980	257.73
4	A'	960	921	361.58
5	A'	727	698	2.86
6	A'	719	690	22.12
7	A'	696	667	0.08
8	A'	603	579	98.72
9	A'	553	531	7.36
10	A'	522	501	14.06
11	A'	402	385	4.31
12	A'	353	338	0.24
13	A'	333	320	0.03
14	A'	299	287	0.54
15	A'	210	201	1.37
16	A"	1297	1245	224.04
17	A"	1023	981	258.64
18	A"	554	531	8.34
19	A"	521	500	12.94
20	A"	464	445	0.06
21	A"	401	385	4.73
22	A"	311	298	0.62
23	A"	221	212	1.27
24	A"	19i	19i	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.164	-0.603	0.000
C2	-0.342	1.178	0.000
F3	-1.691	1.288	0.000
F4	0.156	1.787	1.102
F5	0.156	1.787	-1.102
F6	-1.346	-1.109	0.000
F7	0.156	-0.620	-1.595
F8	1.687	-0.118	0.000
F9	0.156	-0.620	1.595
F10	0.662	-2.108	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8519	2.6489	2.6324	2.6324	1.5922	1.5950	1.5991	1.5950	1.5852
C2	1.8519		1.3531	1.3539	1.3539	2.4978	2.4549	2.4077	2.4549	3.4364
F3	2.6489	1.3531		2.2076	2.2076	2.4218	3.0980	3.6587	3.0980	4.1317
F4	2.6324	1.3539	2.2076		2.2036	3.4437	3.6151	2.6808	2.4576	4.0799
F5	2.6324	1.3539	2.2076	2.2036		3.4437	2.4576	2.6808	3.6151	4.0799
F6	1.5922	2.4978	2.4218	3.4437	3.4437		2.2450	3.1912	2.2450	2.2429
F7	1.5950	2.4549	3.0980	3.6151	2.4576	2.2450		2.2671	3.1898	2.2391
F8	1.5991	2.4077	3.6587	2.6808	2.6808	3.1912	2.2671		2.2671	2.2393
F9	1.5950	2.4549	3.0980	2.4576	3.6151	2.2450	3.1898	2.2671		2.2391
F10	1.5852	3.4364	4.1317	4.0799	4.0799	2.2429	2.2391	2.2393	2.2391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.512	S1	C2	F4	109.411
S1	C2	F5	109.411	C2	S1	D6	92.668
C2	S1	D7	90.513	C2	S1	F8	88.161
C2	S1	F9	90.513	C2	S1	F10	177.530
F3	C2	F4	109.276	F3	C2	F5	109.276
F4	C2	F5	108.930	D6	S1	D7	89.559
D6	S1	F8	179.172	D6	S1	F9	89.559
D6	S1	F10	89.802	D7	S1	F8	90.434
D7	S1	F9	178.677	D7	S1	F10	89.506
F8	S1	F9	90.434	F8	S1	F10	89.369
F9	S1	F10	89.506

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

using model chemistry: B3PW91/3-21G*

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	1.707
2	C	0.512
3	F	-0.258
4	F	-0.258
5	F	-0.258
6	F	-0.290
7	F	-0.293
8	F	-0.295
9	F	-0.293
10	F	-0.274

	x	y	z	Total
	-0.193	0.329	0.000	0.382
CHELPG
AIM
ESP

	x	y	z
x	3.993	-0.040	0.000
y	-0.040	4.185	0.000
z	0.000	0.000	3.979

<r²>	322.262
(<r²>)^1/2	17.952

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

using model chemistry: B3PW91/3-21G*

States and conformations

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