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	hartrees
Energy at 0K	-1235.013099
Energy at 298.15K
HF Energy	-1235.013099
Nuclear repulsion energy	910.760951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1320	1267	318.85
2	A'	1165	1119	171.12
3	A'	879	844	328.16
4	A'	875	840	296.84
5	A'	761	731	149.24
6	A'	650	625	2.78
7	A'	606	582	0.65
8	A'	589	565	64.26
9	A'	577	554	1.70
10	A'	531	510	15.90
11	A'	396	380	1.70
12	A'	339	326	0.26
13	A'	302	290	1.68
14	A'	295	283	2.83
15	A'	191	184	0.99
16	A"	1314	1261	309.44
17	A"	880	845	336.71
18	A"	576	553	0.21
19	A"	534	513	15.74
20	A"	453	435	0.00
21	A"	398	382	1.92
22	A"	313	301	0.96
23	A"	206	198	0.69
24	A"	14i	14i	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	-0.613	0.000
C2	-0.350	1.229	0.000
F3	-1.655	1.343	0.000
F4	0.154	1.792	1.071
F5	0.154	1.792	-1.071
F6	-1.360	-1.131	0.000
F7	0.154	-0.642	-1.606
F8	1.691	-0.123	0.000
F9	0.154	-0.642	1.606
F10	0.660	-2.120	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9102	2.6662	2.6324	2.6324	1.6031	1.6063	1.6102	1.6063	1.5888
C2	1.9102		1.3099	1.3109	1.3109	2.5667	2.5168	2.4484	2.5168	3.4978
F3	2.6662	1.3099		2.1497	2.1497	2.4914	3.1294	3.6532	3.1294	4.1654
F4	2.6324	1.3109	2.1497		2.1427	3.4614	3.6183	2.6792	2.4920	4.0872
F5	2.6324	1.3109	2.1497	2.1427		3.4614	2.4920	2.6792	3.6183	4.0872
F6	1.6031	2.5667	2.4914	3.4614	3.4614		2.2606	3.2131	2.2606	2.2490
F7	1.6063	2.5168	3.1294	3.6183	2.4920	2.2606		2.2827	3.2120	2.2402
F8	1.6102	2.4484	3.6532	2.6792	2.6792	3.2131	2.2827		2.2827	2.2472
F9	1.6063	2.5168	3.1294	2.4920	3.6183	2.2606	3.2120	2.2827		2.2402
F10	1.5888	3.4978	4.1654	4.0872	4.0872	2.2490	2.2402	2.2472	2.2402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.398	S1	C2	F4	108.172
S1	C2	F5	108.172	C2	S1	D6	93.457
C2	S1	D7	90.984	C2	S1	F8	87.698
C2	S1	F9	90.984	C2	S1	F10	176.947
F3	C2	F4	110.215	F3	C2	F5	110.215
F4	C2	F5	109.616	D6	S1	D7	89.560
D6	S1	F8	178.845	D6	S1	F9	89.560
D6	S1	F10	89.596	D7	S1	F8	90.421
D7	S1	F9	177.889	D7	S1	F10	89.038
F8	S1	F9	90.421	F8	S1	F10	89.249
F9	S1	F10	89.038

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

using model chemistry: B1B95/6-311G**

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	1.371
2	C	0.451
3	F	-0.137
4	F	-0.141
5	F	-0.141
6	F	-0.286
7	F	-0.287
8	F	-0.290
9	F	-0.287
10	F	-0.255

	x	y	z	Total
	-0.481	1.235	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	4.937	-0.114	0.000
y	-0.114	5.431	0.000
z	0.000	0.000	4.902

<r²>	325.763
(<r²>)^1/2	18.049

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

using model chemistry: B1B95/6-311G**

States and conformations

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