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	hartrees
Energy at 0K	-1234.959117
Energy at 298.15K	-1234.964167
HF Energy	-1234.959117
Nuclear repulsion energy	907.699929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1313	1253	315.12
2	A'	1158	1105	179.96
3	A'	868	829	302.12
4	A'	866	827	305.25
5	A'	760	726	162.97
6	A'	641	612	2.51
7	A'	597	570	0.52
8	A'	585	559	56.13
9	A'	579	552	3.70
10	A'	531	507	13.88
11	A'	398	380	1.62
12	A'	348	332	0.44
13	A'	310	296	3.33
14	A'	300	286	1.06
15	A'	204	194	0.85
16	A"	1308	1249	309.13
17	A"	867	828	334.66
18	A"	577	550	0.02
19	A"	532	508	13.92
20	A"	454	433	0.01
21	A"	398	380	1.92
22	A"	319	304	1.01
23	A"	217	207	0.64
24	A"	17	17	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.615	0.000
C2	-0.346	1.237	0.000
F3	-1.653	1.347	0.000
F4	0.155	1.802	1.073
F5	0.155	1.802	-1.073
F6	-1.369	-1.122	0.000
F7	0.155	-0.643	-1.612
F8	1.704	-0.144	0.000
F9	0.155	-0.643	1.612
F10	0.646	-2.133	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9194	2.6700	2.6445	2.6445	1.6090	1.6121	1.6157	1.6121	1.5943
C2	1.9194		1.3113	1.3121	1.3121	2.5709	2.5265	2.4716	2.5265	3.5128
F3	2.6700	1.3113		2.1508	2.1508	2.4850	3.1346	3.6728	3.1346	4.1706
F4	2.6445	1.3121	2.1508		2.1460	3.4672	3.6313	2.7088	2.5037	4.1079
F5	2.6445	1.3121	2.1508	2.1460		3.4672	2.5037	2.7088	3.6313	4.1079
F6	1.6090	2.5709	2.4850	3.4672	3.4672		2.2691	3.2244	2.2691	2.2545
F7	1.6121	2.5265	3.1346	3.6313	2.5037	2.2691		2.2904	3.2236	2.2492
F8	1.6157	2.4716	3.6728	2.7088	2.7088	3.2244	2.2904		2.2904	2.2524
F9	1.6121	2.5265	3.1346	2.5037	3.6313	2.2691	3.2236	2.2904		2.2492
F10	1.5943	3.5128	4.1706	4.1079	4.1079	2.2545	2.2492	2.2524	2.2492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.047	S1	C2	F4	108.375
S1	C2	F5	108.375	C2	S1	D6	93.126
C2	S1	D7	90.929	C2	S1	F8	88.287
C2	S1	F9	90.929	C2	S1	F10	177.407
F3	C2	F4	110.137	F3	C2	F5	110.137
F4	C2	F5	109.729	D6	S1	D7	89.574
D6	S1	F8	178.587	D6	S1	F9	89.574
D6	S1	F10	89.467	D7	S1	F8	90.404
D7	S1	F9	177.995	D7	S1	F10	89.089
F8	S1	F9	90.404	F8	S1	F10	89.120
F9	S1	F10	89.089

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

using model chemistry: mPW1PW91/6-311G*

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	1.395
2	C	0.469
3	F	-0.141
4	F	-0.145
5	F	-0.145
6	F	-0.292
7	F	-0.293
8	F	-0.296
9	F	-0.293
10	F	-0.260

	x	y	z	Total
	-0.470	1.304	0.000	1.386
CHELPG
AIM
ESP

	x	y	z
x	4.978	-0.122	0.000
y	-0.122	5.485	0.000
z	0.000	0.000	4.943

<r²>	327.891
(<r²>)^1/2	18.108

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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