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	hartrees
Energy at 0K	-1234.764040
Energy at 298.15K	-1234.769199
HF Energy	-1234.764040
Nuclear repulsion energy	904.027543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1322	1267	306.19
2	A'	1169	1120	160.62
3	A'	941	902	323.73
4	A'	906	868	328.17
5	A'	763	731	88.78
6	A'	673	645	0.22
7	A'	643	616	0.08
8	A'	591	567	71.22
9	A'	575	551	0.62
10	A'	527	505	14.02
11	A'	395	379	1.49
12	A'	348	333	0.26
13	A'	314	301	1.92
14	A'	300	287	0.57
15	A'	203	194	0.84
16	A"	1319	1264	300.42
17	A"	942	902	323.39
18	A"	572	548	0.18
19	A"	528	506	13.81
20	A"	452	433	0.02
21	A"	396	380	1.76
22	A"	315	302	0.68
23	A"	217	208	0.65
24	A"	20	19	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.612	0.000
C2	-0.345	1.233	0.000
F3	-1.656	1.345	0.000
F4	0.156	1.802	1.076
F5	0.156	1.802	-1.076
F6	-1.381	-1.121	0.000
F7	0.156	-0.640	-1.623
F8	1.715	-0.139	0.000
F9	0.156	-0.640	1.623
F10	0.648	-2.144	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9125	2.6688	2.6434	2.6434	1.6212	1.6236	1.6268	1.6236	1.6081
C2	1.9125		1.3159	1.3165	1.3165	2.5720	2.5284	2.4748	2.5284	3.5198
F3	2.6688	1.3159		2.1566	2.1566	2.4816	3.1398	3.6830	3.1398	4.1810
F4	2.6434	1.3165	2.1566		2.1522	3.4738	3.6401	2.7123	2.5025	4.1198
F5	2.6434	1.3165	2.1566	2.1522		3.4738	2.5025	2.7123	3.6401	4.1198
F6	1.6212	2.5720	2.4816	3.4738	3.4738		2.2870	3.2478	2.2870	2.2720
F7	1.6236	2.5284	3.1398	3.6401	2.5025	2.2870		2.3054	3.2468	2.2672
F8	1.6268	2.4748	3.6830	2.7123	2.7123	3.2478	2.3054		2.3054	2.2710
F9	1.6236	2.5284	3.1398	2.5025	3.6401	2.2870	3.2468	2.3054		2.2672
F10	1.6081	3.5198	4.1810	4.1198	4.1198	2.2720	2.2672	2.2710	2.2672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.142	S1	C2	F4	108.491
S1	C2	F5	108.491	C2	S1	D6	93.047
C2	S1	D7	90.914	C2	S1	F8	88.346
C2	S1	F9	90.914	C2	S1	F10	177.524
F3	C2	F4	110.019	F3	C2	F5	110.019
F4	C2	F5	109.646	D6	S1	D7	89.629
D6	S1	F8	178.607	D6	S1	F9	89.629
D6	S1	F10	89.429	D7	S1	F8	90.349
D7	S1	F9	178.061	D7	S1	F10	89.101
F8	S1	F9	90.349	F8	S1	F10	89.178
F9	S1	F10	89.101

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

using model chemistry: mPW1PW91/cc-pVDZ

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	1.262
2	C	0.398
3	F	-0.115
4	F	-0.117
5	F	-0.117
6	F	-0.266
7	F	-0.268
8	F	-0.272
9	F	-0.268
10	F	-0.236

	x	y	z	Total
	-0.417	1.132	0.000	1.206
CHELPG
AIM
ESP

	x	y	z
x	4.881	-0.109	0.000
y	-0.109	5.359	0.000
z	0.000	0.000	4.851

<r²>	328.888
(<r²>)^1/2	18.135

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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