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	hartrees
Energy at 0K	-1230.208358
Energy at 298.15K	-1230.213564
HF Energy	-1230.208358
Nuclear repulsion energy	921.728765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1305	1284	246.88
2	A'	1179	1160	101.71
3	A'	923	908	250.57
4	A'	904	889	258.96
5	A'	757	745	76.78
6	A'	675	664	1.74
7	A'	627	617	0.16
8	A'	600	590	53.56
9	A'	573	564	0.65
10	A'	539	530	7.96
11	A'	404	397	1.25
12	A'	354	348	0.12
13	A'	322	317	0.96
14	A'	299	294	0.27
15	A'	205	202	0.50
16	A"	1301	1280	239.74
17	A"	922	907	250.92
18	A"	571	562	0.96
19	A"	539	531	7.46
20	A"	469	462	0.01
21	A"	405	398	1.45
22	A"	316	311	0.32
23	A"	222	218	0.39
24	A"	24	24	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.608	0.000
C2	-0.344	1.204	0.000
F3	-1.649	1.314	0.000
F4	0.155	1.771	1.071
F5	0.155	1.771	-1.071
F6	-1.340	-1.107	0.000
F7	0.155	-0.626	-1.583
F8	1.669	-0.124	0.000
F9	0.155	-0.626	1.583
F10	0.649	-2.095	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8799	2.6385	2.6094	2.6094	1.5796	1.5828	1.5863	1.5828	1.5661
C2	1.8799		1.3096	1.3105	1.3105	2.5161	2.4702	2.4110	2.4702	3.4450
F3	2.6385	1.3096		2.1463	2.1463	2.4408	3.0859	3.6159	3.0859	4.1117
F4	2.6094	1.3105	2.1463		2.1415	3.4155	3.5764	2.6518	2.4519	4.0427
F5	2.6094	1.3105	2.1463	2.1415		3.4155	2.4519	2.6518	3.5764	4.0427
F6	1.5796	2.5161	2.4408	3.4155	3.4155		2.2294	3.1658	2.2294	2.2216
F7	1.5828	2.4702	3.0859	3.5764	2.4519	2.2294		2.2475	3.1653	2.2152
F8	1.5863	2.4110	3.6159	2.6518	2.6518	3.1658	2.2475		2.2475	2.2197
F9	1.5828	2.4702	3.0859	2.4519	3.5764	2.2294	3.1653	2.2475		2.2152
F10	1.5661	3.4450	4.1117	4.0427	4.0427	2.2216	2.2152	2.2197	2.2152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.350	S1	C2	F4	108.426
S1	C2	F5	108.426	C2	S1	D6	92.912
C2	S1	D7	90.601	C2	S1	F8	87.714
C2	S1	F9	90.601	C2	S1	F10	177.229
F3	C2	F4	110.007	F3	C2	F5	110.007
F4	C2	F5	109.589	D6	S1	D7	89.654
D6	S1	F8	179.374	D6	S1	F9	89.654
D6	S1	F10	89.859	D7	S1	F8	90.339
D7	S1	F9	178.642	D7	S1	F10	89.415
F8	S1	F9	90.339	F8	S1	F10	89.515
F9	S1	F10	89.415

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

using model chemistry: LSDA/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	0.216
2	C	-0.001
3	F	0.022
4	F	0.020
5	F	0.020
6	F	-0.069
7	F	-0.076
8	F	-0.080
9	F	-0.076
10	F	0.025

	x	y	z	Total
	-0.264	0.659	0.000	0.710
CHELPG
AIM
ESP

	x	y	z
x	5.762	-0.183	0.000
y	-0.183	6.445	0.000
z	0.000	0.000	5.710

<r²>	316.948
(<r²>)^1/2	17.803

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

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

States and conformations

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