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	hartrees
Energy at 0K	-1228.375247
Energy at 298.15K	-1228.380601
HF Energy	-1228.375247
Nuclear repulsion energy	914.957884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1317	1248	234.85
2	A'	1206	1143	71.41
3	A'	1033	979	270.45
4	A'	970	920	376.87
5	A'	745	706	1.49
6	A'	728	690	21.67
7	A'	708	671	0.07
8	A'	616	584	106.52
9	A'	565	536	10.06
10	A'	530	503	14.32
11	A'	411	389	4.44
12	A'	355	336	0.22
13	A'	334	317	0.02
14	A'	307	291	0.52
15	A'	214	202	1.55
16	A"	1313	1244	229.97
17	A"	1041	987	270.49
18	A"	566	536	10.85
19	A"	529	501	13.51
20	A"	475	450	0.06
21	A"	409	388	4.94
22	A"	316	300	0.55
23	A"	222	210	1.44
24	A"	28	27	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.165	-0.600	0.000
C2	-0.348	1.192	0.000
F3	-1.687	1.255	0.000
F4	0.157	1.764	1.104
F5	0.157	1.764	-1.104
F6	-1.356	-1.093	0.000
F7	0.157	-0.603	-1.602
F8	1.693	-0.104	0.000
F9	0.157	-0.603	1.602
F10	0.660	-2.109	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8637	2.6212	2.6093	2.6093	1.5998	1.6019	1.6062	1.6019	1.5884
C2	1.8637		1.3410	1.3423	1.3423	2.4977	2.4584	2.4176	2.4584	3.4515
F3	2.6212	1.3410		2.2090	2.2090	2.3708	3.0690	3.6432	3.0690	4.1019
F4	2.6093	1.3423	2.2090		2.2089	3.4167	3.5959	2.6592	2.4194	4.0591
F5	2.6093	1.3423	2.2090	2.2089		3.4167	2.4194	2.6592	3.5959	4.0591
F6	1.5998	2.4977	2.3708	3.4167	3.4167		2.2574	3.2059	2.2574	2.2583
F7	1.6019	2.4584	3.0690	3.5959	2.4194	2.2574		2.2750	3.2038	2.2553
F8	1.6062	2.4176	3.6432	2.6592	2.6592	3.2059	2.2750		2.2750	2.2554
F9	1.6019	2.4584	3.0690	2.4194	3.5959	2.2574	3.2038	2.2750		2.2553
F10	1.5884	3.4515	4.1019	4.0591	4.0591	2.2583	2.2553	2.2554	2.2553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.662	S1	C2	F4	107.848
S1	C2	F5	107.848	C2	S1	D6	91.977
C2	S1	D7	90.042	C2	S1	F8	88.007
C2	S1	F9	90.042	C2	S1	F10	177.826
F3	C2	F4	110.819	F3	C2	F5	110.819
F4	C2	F5	110.727	D6	S1	D7	89.667
D6	S1	F8	179.985	D6	S1	F9	89.667
D6	S1	F10	90.196	D7	S1	F8	90.333
D7	S1	F9	179.331	D7	S1	F10	89.970
F8	S1	F9	90.333	F8	S1	F10	89.819
F9	S1	F10	89.970

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

using model chemistry: wB97X-D/3-21G*

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	1.756
2	C	0.541
3	F	-0.268
4	F	-0.269
5	F	-0.269
6	F	-0.299
7	F	-0.302
8	F	-0.304
9	F	-0.302
10	F	-0.283

	x	y	z	Total
	-0.177	0.288	0.000	0.338
CHELPG
AIM
ESP

	x	y	z
x	3.885	-0.025	0.000
y	-0.025	4.030	0.000
z	0.000	0.000	3.877

<r²>	321.344
(<r²>)^1/2	17.926

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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