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	hartrees
Energy at 0K	-1235.152966
Energy at 298.15K	-1235.157781
HF Energy	-1235.152966
Nuclear repulsion energy	898.670595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1275	1233	304.65
2	A'	1113	1076	206.11
3	A'	835	807	236.94
4	A'	829	802	322.78
5	A'	741	716	186.93
6	A'	608	588	1.25
7	A'	572	553	1.45
8	A'	566	547	12.40
9	A'	563	544	39.53
10	A'	512	495	10.63
11	A'	383	371	1.31
12	A'	335	324	0.45
13	A'	296	286	3.45
14	A'	290	280	1.90
15	A'	197	190	0.77
16	A"	1272	1230	299.64
17	A"	830	802	324.61
18	A"	563	544	0.15
19	A"	513	496	10.82
20	A"	436	422	0.00
21	A"	383	371	1.54
22	A"	308	297	1.06
23	A"	208	201	0.56
24	A"	17	17	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.622	0.000
C2	-0.349	1.257	0.000
F3	-1.662	1.364	0.000
F4	0.156	1.821	1.080
F5	0.156	1.821	-1.080
F6	-1.386	-1.130	0.000
F7	0.156	-0.650	-1.629
F8	1.724	-0.152	0.000
F9	0.156	-0.650	1.629
F10	0.647	-2.156	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9463	2.6947	2.6703	2.6703	1.6269	1.6297	1.6337	1.6297	1.6098
C2	1.9463		1.3180	1.3184	1.3184	2.6029	2.5592	2.5069	2.5592	3.5554
F3	2.6947	1.3180		2.1638	2.1638	2.5093	3.1655	3.7106	3.1655	4.2096
F4	2.6703	1.3184	2.1638		2.1594	3.5002	3.6669	2.7417	2.5315	4.1496
F5	2.6703	1.3184	2.1638	2.1594		3.5002	2.5315	2.7417	3.6669	4.1496
F6	1.6269	2.6029	2.5093	3.5002	3.5002		2.2944	3.2603	2.2944	2.2768
F7	1.6297	2.5592	3.1655	3.6669	2.5315	2.2944		2.3155	3.2590	2.2721
F8	1.6337	2.5069	3.7106	2.7417	2.7417	3.2603	2.3155		2.3155	2.2750
F9	1.6297	2.5592	3.1655	2.5315	3.6669	2.2944	3.2590	2.3155		2.2721
F10	1.6098	3.5554	4.2096	4.1496	4.1496	2.2768	2.2721	2.2750	2.2721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.776	S1	C2	F4	108.210
S1	C2	F5	108.210	C2	S1	D6	93.079
C2	S1	D7	90.950	C2	S1	F8	88.442
C2	S1	F9	90.950	C2	S1	F10	177.515
F3	C2	F4	110.317	F3	C2	F5	110.317
F4	C2	F5	109.957	D6	S1	D7	89.583
D6	S1	F8	178.479	D6	S1	F9	89.583
D6	S1	F10	89.406	D7	S1	F8	90.392
D7	S1	F9	177.964	D7	S1	F10	89.067
F8	S1	F9	90.392	F8	S1	F10	89.072
F9	S1	F10	89.067

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

using model chemistry: B3LYP/6-311G**

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	1.401
2	C	0.468
3	F	-0.137
4	F	-0.141
5	F	-0.141
6	F	-0.296
7	F	-0.297
8	F	-0.300
9	F	-0.297
10	F	-0.260

	x	y	z	Total
	-0.508	1.468	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.152	-0.157	0.000
y	-0.157	5.792	0.000
z	0.000	0.000	5.108

<r²>	334.123
(<r²>)^1/2	18.279

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

using model chemistry: B3LYP/6-311G**

States and conformations

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