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	hartrees
Energy at 0K	-1227.935166
Energy at 298.15K
HF Energy	-1227.935166
Nuclear repulsion energy	878.733252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1332	1281	198.19
2	A'	1101	1059	215.84
3	A'	918	882	199.76
4	A'	863	830	200.74
5	A'	706	679	64.21
6	A'	620	596	11.98
7	A'	619	595	0.19
8	A'	516	496	2.11
9	A'	487	469	83.73
10	A'	411	395	15.90
11	A'	314	302	0.82
12	A'	280	269	3.58
13	A'	273	262	3.50
14	A'	235	226	1.34
15	A'	160	154	0.71
16	A"	1333	1281	191.62
17	A"	919	883	200.83
18	A"	514	494	2.04
19	A"	413	397	15.97
20	A"	341	328	0.03
21	A"	309	297	1.39
22	A"	265	255	3.73
23	A"	169	163	0.57
24	A"	18i	18i	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.616	0.000
C2	-0.359	1.266	0.000
F3	-1.700	1.328	0.000
F4	0.152	1.829	1.106
F5	0.152	1.829	-1.106
F6	-1.431	-1.168	0.000
F7	0.152	-0.640	-1.689
F8	1.773	-0.092	0.000
F9	0.152	-0.640	1.689
F10	0.703	-2.195	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9529	2.6922	2.6827	2.6827	1.6856	1.6891	1.6940	1.6891	1.6689
C2	1.9529		1.3426	1.3414	1.3414	2.6598	2.5979	2.5280	2.5979	3.6202
F3	2.6922	1.3426		2.2143	2.2143	2.5109	3.1872	3.7524	3.1872	4.2645
F4	2.6827	1.3414	2.2143		2.2113	3.5645	3.7289	2.7456	2.5368	4.2085
F5	2.6827	1.3414	2.2143	2.2113		3.5645	2.5368	2.7456	3.7289	4.2085
F6	1.6856	2.6598	2.5109	3.5645	3.5645		2.3737	3.3794	2.3737	2.3673
F7	1.6891	2.5979	3.1872	3.7289	2.5368	2.3737		2.4045	3.3778	2.3604
F8	1.6940	2.5280	3.7524	2.7456	2.7456	3.3794	2.4045		2.4045	2.3595
F9	1.6891	2.5979	3.1872	2.5368	3.7289	2.3737	3.3778	2.4045		2.3604
F10	1.6689	3.6202	4.2645	4.2085	4.2085	2.3673	2.3604	2.3595	2.3604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.121	S1	C2	F4	107.588
S1	C2	F5	107.588	C2	S1	D6	93.651
C2	S1	D7	90.713	C2	S1	F8	87.462
C2	S1	F9	90.713	C2	S1	F10	176.575
F3	C2	F4	111.173	F3	C2	F5	111.173
F4	C2	F5	111.018	D6	S1	D7	89.397
D6	S1	F8	178.887	D6	S1	F9	89.397
D6	S1	F10	89.774	D7	S1	F8	90.590
D7	S1	F9	178.187	D7	S1	F10	89.321
F8	S1	F9	90.590	F8	S1	F10	89.113
F9	S1	F10	89.321

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	1.843
2	C	0.520
3	F	-0.231
4	F	-0.229
5	F	-0.229
6	F	-0.336
7	F	-0.341
8	F	-0.345
9	F	-0.341
10	F	-0.311

	x	y	z	Total
	-0.603	1.696	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	4.827	-0.118	0.000
y	-0.118	5.477	0.000
z	0.000	0.000	4.810

<r²>	344.519
(<r²>)^1/2	18.561

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)-)