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	hartrees
Energy at 0K	-1234.973129
Energy at 298.15K	-1234.978305
HF Energy	-1234.973129
Nuclear repulsion energy	911.546362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1284	1239	248.57
2	A'	1159	1118	128.24
3	A'	899	868	272.35
4	A'	880	849	279.90
5	A'	753	727	92.45
6	A'	661	637	3.12
7	A'	610	588	0.27
8	A'	595	575	48.12
9	A'	577	557	0.58
10	A'	544	525	7.53
11	A'	409	394	1.24
12	A'	354	341	0.10
13	A'	314	303	1.03
14	A'	302	292	0.42
15	A'	207	199	0.57
16	A"	1280	1235	243.09
17	A"	898	867	272.45
18	A"	575	555	0.69
19	A"	543	524	7.23
20	A"	474	457	0.01
21	A"	409	395	1.39
22	A"	318	307	0.33
23	A"	220	212	0.46
24	A"	20	20	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.621	0.000
C2	-0.344	1.230	0.000
F3	-1.657	1.350	0.000
F4	0.156	1.806	1.076
F5	0.156	1.806	-1.076
F6	-1.353	-1.116	0.000
F7	0.156	-0.643	-1.595
F8	1.688	-0.151	0.000
F9	0.156	-0.643	1.595
F10	0.642	-2.125	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9185	2.6801	2.6544	2.6544	1.5923	1.5954	1.5987	1.5954	1.5793
C2	1.9185		1.3181	1.3188	1.3188	2.5540	2.5109	2.4574	2.5109	3.4969
F3	2.6801	1.3181		2.1568	2.1568	2.4840	3.1308	3.6662	3.1308	4.1658
F4	2.6544	1.3188	2.1568		2.1526	3.4599	3.6240	2.7085	2.5032	4.1040
F5	2.6544	1.3188	2.1568	2.1526		3.4599	2.5032	2.7085	3.6240	4.1040
F6	1.5923	2.5540	2.4840	3.4599	3.4599		2.2463	3.1908	2.2463	2.2357
F7	1.5954	2.5109	3.1308	3.6240	2.5032	2.2463		2.2659	3.1904	2.2306
F8	1.5987	2.4574	3.6662	2.7085	2.7085	3.1908	2.2659		2.2659	2.2339
F9	1.5954	2.5109	3.1308	2.5032	3.6240	2.2463	3.1904	2.2659		2.2306
F10	1.5793	3.4969	4.1658	4.1040	4.1040	2.2357	2.2306	2.2339	2.2306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.425	S1	C2	F4	108.742
S1	C2	F5	108.742	C2	S1	D6	92.880
C2	S1	D7	90.740	C2	S1	F8	88.155
C2	S1	F9	90.740	C2	S1	F10	177.477
F3	C2	F4	109.757	F3	C2	F5	109.757
F4	C2	F5	109.393	D6	S1	D7	89.611
D6	S1	F8	178.965	D6	S1	F9	89.611
D6	S1	F10	89.643	D7	S1	F8	90.376
D7	S1	F9	178.360	D7	S1	F10	89.276
F8	S1	F9	90.376	F8	S1	F10	89.322
F9	S1	F10	89.276

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

using model chemistry: B3LYP/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	0.601
2	C	0.171
3	F	-0.038
4	F	-0.041
5	F	-0.041
6	F	-0.145
7	F	-0.153
8	F	-0.159
9	F	-0.153
10	F	-0.043

	x	y	z	Total
	-0.274	0.704	0.000	0.756
CHELPG
AIM
ESP

	x	y	z
x	5.706	-0.192	0.000
y	-0.192	6.447	0.000
z	0.000	0.000	5.655

<r²>	324.674
(<r²>)^1/2	18.019

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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