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	hartrees
Energy at 0K	-1234.628880
Energy at 298.15K	-1234.634139
HF Energy	-1234.628880
Nuclear repulsion energy	914.890615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1299	1248	252.77
2	A'	1175	1130	119.39
3	A'	916	881	274.33
4	A'	892	858	287.22
5	A'	760	731	86.91
6	A'	674	648	3.79
7	A'	621	597	0.20
8	A'	603	579	50.41
9	A'	582	559	0.95
10	A'	549	528	7.83
11	A'	413	397	1.26
12	A'	357	343	0.08
13	A'	317	305	0.90
14	A'	305	293	0.36
15	A'	207	199	0.54
16	A"	1294	1244	246.61
17	A"	916	881	274.46
18	A"	580	558	1.28
19	A"	549	527	7.37
20	A"	480	461	0.01
21	A"	414	398	1.42
22	A"	321	309	0.28
23	A"	222	213	0.43
24	A"	23	22	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.618	0.000
C2	-0.343	1.223	0.000
F3	-1.653	1.345	0.000
F4	0.156	1.799	1.073
F5	0.156	1.799	-1.073
F6	-1.347	-1.113	0.000
F7	0.156	-0.641	-1.589
F8	1.681	-0.148	0.000
F9	0.156	-0.641	1.589
F10	0.642	-2.117	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9089	2.6717	2.6448	2.6448	1.5859	1.5887	1.5922	1.5887	1.5742
C2	1.9089		1.3154	1.3162	1.3162	2.5433	2.4995	2.4446	2.4995	3.4822
F3	2.6717	1.3154		2.1516	2.1516	2.4772	3.1204	3.6525	3.1204	4.1530
F4	2.6448	1.3162	2.1516		2.1468	3.4486	3.6110	2.6960	2.4937	4.0891
F5	2.6448	1.3162	2.1516	2.1468		3.4486	2.4937	2.6960	3.6110	4.0891
F6	1.5859	2.5433	2.4772	3.4486	3.4486		2.2371	3.1779	2.2371	2.2277
F7	1.5887	2.4995	3.1204	3.6110	2.4937	2.2371		2.2567	3.1771	2.2221
F8	1.5922	2.4446	3.6525	2.6960	2.6960	3.1779	2.2567		2.2567	2.2259
F9	1.5887	2.4995	3.1204	2.4937	3.6110	2.2371	3.1771	2.2567		2.2221
F10	1.5742	3.4822	4.1530	4.0891	4.0891	2.2277	2.2221	2.2259	2.2221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.566	S1	C2	F4	108.794
S1	C2	F5	108.794	C2	S1	D6	92.932
C2	S1	D7	90.752	C2	S1	F8	88.086
C2	S1	F9	90.752	C2	S1	F10	177.417
F3	C2	F4	109.689	F3	C2	F5	109.689
F4	C2	F5	109.281	D6	S1	D7	89.609
D6	S1	F8	178.981	D6	S1	F9	89.609
D6	S1	F10	89.651	D7	S1	F8	90.377
D7	S1	F9	178.339	D7	S1	F10	89.265
F8	S1	F9	90.377	F8	S1	F10	89.330
F9	S1	F10	89.265

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.619
2	C	0.223
3	F	-0.055
4	F	-0.058
5	F	-0.058
6	F	-0.147
7	F	-0.154
8	F	-0.160
9	F	-0.154
10	F	-0.055

	x	y	z	Total
	-0.261	0.655	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	5.687	-0.182	0.000
y	-0.182	6.389	0.000
z	0.000	0.000	5.636

<r²>	322.340
(<r²>)^1/2	17.954

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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