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	hartrees
Energy at 0K	-1234.765824
Energy at 298.15K	-1234.770886
HF Energy	-1234.765824
Nuclear repulsion energy	913.509879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1346	1277	282.48
2	A'	1208	1146	126.55
3	A'	964	915	300.80
4	A'	922	875	317.75
5	A'	767	729	76.18
6	A'	698	662	0.51
7	A'	656	623	0.10
8	A'	598	568	72.43
9	A'	571	542	0.49
10	A'	530	503	13.49
11	A'	398	378	1.74
12	A'	338	321	0.13
13	A'	306	290	1.56
14	A'	300	285	0.55
15	A'	189	179	0.81
16	A"	1340	1272	272.53
17	A"	966	917	302.35
18	A"	570	541	0.68
19	A"	532	506	12.97
20	A"	458	434	0.01
21	A"	399	379	1.93
22	A"	309	293	0.50
23	A"	203	193	0.58
24	A"	14	13	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	-0.607	0.000
C2	-0.349	1.212	0.000
F3	-1.660	1.335	0.000
F4	0.155	1.782	1.074
F5	0.155	1.782	-1.074
F6	-1.354	-1.127	0.000
F7	0.155	-0.637	-1.600
F8	1.684	-0.115	0.000
F9	0.155	-0.637	1.600
F10	0.664	-2.112	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8880	2.6587	2.6192	2.6192	1.5980	1.6006	1.6039	1.6006	1.5881
C2	1.8880		1.3158	1.3167	1.3167	2.5457	2.4971	2.4276	2.4971	3.4749
F3	2.6587	1.3158		2.1558	2.1558	2.4807	3.1213	3.6438	3.1213	4.1565
F4	2.6192	1.3167	2.1558		2.1490	3.4488	3.6065	2.6623	2.4756	4.0712
F5	2.6192	1.3167	2.1558	2.1490		3.4488	2.4756	2.6623	3.6065	4.0712
F6	1.5980	2.5457	2.4807	3.4488	3.4488		2.2535	3.2018	2.2535	2.2452
F7	1.6006	2.4971	3.1213	3.6065	2.4756	2.2535		2.2737	3.2006	2.2348
F8	1.6039	2.4276	3.6438	2.6623	2.6623	3.2018	2.2737		2.2737	2.2424
F9	1.6006	2.4971	3.1213	2.4756	3.6065	2.2535	3.2006	2.2737		2.2348
F10	1.5881	3.4749	4.1565	4.0712	4.0712	2.2452	2.2348	2.2424	2.2348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.907	S1	C2	F4	108.309
S1	C2	F5	108.309	C2	S1	D6	93.444
C2	S1	D7	91.034	C2	S1	F8	87.696
C2	S1	F9	91.034	C2	S1	F10	176.952
F3	C2	F4	109.948	F3	C2	F5	109.948
F4	C2	F5	109.376	D6	S1	D7	89.583
D6	S1	F8	178.860	D6	S1	F9	89.583
D6	S1	F10	89.604	D7	S1	F8	90.396
D7	S1	F9	177.814	D7	S1	F10	88.987
F8	S1	F9	90.396	F8	S1	F10	89.256
F9	S1	F10	88.987

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

using model chemistry: B1B95/6-31G*

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	1.535
2	C	0.609
3	F	-0.216
4	F	-0.218
5	F	-0.218
6	F	-0.302
7	F	-0.306
8	F	-0.310
9	F	-0.306
10	F	-0.267

	x	y	z	Total
	-0.377	0.914	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	5.053	-0.135	0.000
y	-0.135	5.574	0.000
z	0.000	0.000	5.011

<r²>	322.333
(<r²>)^1/2	17.954

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

using model chemistry: B1B95/6-31G*

States and conformations

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