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	hartrees
Energy at 0K	-1234.794050
Energy at 298.15K	-1234.798962
HF Energy	-1234.794050
Nuclear repulsion energy	903.514185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1295	1247	312.33
2	A'	1136	1093	190.62
3	A'	852	820	264.00
4	A'	849	817	321.52
5	A'	751	723	174.32
6	A'	625	602	1.76
7	A'	585	563	0.77
8	A'	575	553	42.94
9	A'	571	550	12.86
10	A'	522	502	12.22
11	A'	390	376	1.44
12	A'	341	328	0.43
13	A'	302	291	3.48
14	A'	294	283	1.32
15	A'	199	192	0.78
16	A"	1291	1243	306.56
17	A"	849	817	330.86
18	A"	570	548	0.01
19	A"	523	503	12.34
20	A"	445	428	0.01
21	A"	390	376	1.70
22	A"	313	301	1.00
23	A"	212	204	0.57
24	A"	16	16	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.618	0.000
C2	-0.347	1.247	0.000
F3	-1.657	1.356	0.000
F4	0.156	1.811	1.076
F5	0.156	1.811	-1.076
F6	-1.376	-1.126	0.000
F7	0.156	-0.647	-1.620
F8	1.713	-0.147	0.000
F9	0.156	-0.647	1.620
F10	0.647	-2.143	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9322	2.6820	2.6569	2.6569	1.6170	1.6200	1.6239	1.6200	1.6013
C2	1.9322		1.3143	1.3149	1.3149	2.5865	2.5418	2.4873	2.5418	3.5326
F3	2.6820	1.3143		2.1564	2.1564	2.4979	3.1493	3.6898	3.1493	4.1894
F4	2.6569	1.3149	2.1564		2.1519	3.4832	3.6480	2.7237	2.5173	4.1275
F5	2.6569	1.3149	2.1564	2.1519		3.4832	2.5173	2.7237	3.6480	4.1275
F6	1.6170	2.5865	2.4979	3.4832	3.4832		2.2804	3.2406	2.2804	2.2646
F7	1.6200	2.5418	3.1493	3.6480	2.5173	2.2804		2.3019	3.2396	2.2594
F8	1.6239	2.4873	3.6898	2.7237	2.7237	3.2406	2.3019		2.3019	2.2625
F9	1.6200	2.5418	3.1493	2.5173	3.6480	2.2804	3.2396	2.3019		2.2594
F10	1.6013	3.5326	4.1894	4.1275	4.1275	2.2646	2.2594	2.2625	2.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.942	S1	C2	F4	108.317
S1	C2	F5	108.317	C2	S1	D6	93.139
C2	S1	D7	90.943	C2	S1	F8	88.324
C2	S1	F9	90.943	C2	S1	F10	177.420
F3	C2	F4	110.200	F3	C2	F5	110.200
F4	C2	F5	109.820	D6	S1	D7	89.572
D6	S1	F8	178.538	D6	S1	F9	89.572
D6	S1	F10	89.441	D7	S1	F8	90.404
D7	S1	F9	177.969	D7	S1	F10	89.075
F8	S1	F9	90.404	F8	S1	F10	89.096
F9	S1	F10	89.075

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

using model chemistry: B3PW91/6-311G*

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	1.384
2	C	0.463
3	F	-0.138
4	F	-0.141
5	F	-0.141
6	F	-0.290
7	F	-0.292
8	F	-0.295
9	F	-0.292
10	F	-0.258

	x	y	z	Total
	-0.487	1.378	0.000	1.461
CHELPG
AIM
ESP

	x	y	z
x	5.075	-0.137	0.000
y	-0.137	5.643	0.000
z	0.000	0.000	5.036

<r²>	330.704
(<r²>)^1/2	18.185

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

using model chemistry: B3PW91/6-311G*

States and conformations

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