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	hartrees
Energy at 0K	-1234.661391
Energy at 298.15K
HF Energy	-1234.661391
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1336	1268	279.73
2	A'	1201	1139	138.23
3	A'	948	899	307.67
4	A'	910	864	315.35
5	A'	767	727	83.49
6	A'	688	653	0.51
7	A'	646	613	0.10
8	A'	598	567	67.69
9	A'	574	544	0.46
10	A'	532	505	12.57
11	A'	400	379	1.71
12	A'	348	330	0.25
13	A'	318	302	1.66
14	A'	303	287	0.43
15	A'	200	190	0.73
16	A"	1332	1264	273.89
17	A"	949	901	307.51
18	A"	573	543	0.44
19	A"	533	506	12.38
20	A"	459	436	0.01
21	A"	401	381	1.97
22	A"	316	300	0.57
23	A"	216	205	0.56
24	A"	12i	12i	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.609	0.000
C2	-0.346	1.228	0.000
F3	-1.656	1.332	0.000
F4	0.156	1.790	1.078
F5	0.156	1.790	-1.078
F6	-1.371	-1.115	0.000
F7	0.156	-0.633	-1.613
F8	1.705	-0.138	0.000
F9	0.156	-0.633	1.613
F10	0.646	-2.130	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9049	2.6570	2.6302	2.6302	1.6109	1.6135	1.6171	1.6135	1.5971
C2	1.9049		1.3147	1.3153	1.3153	2.5573	2.5140	2.4646	2.5140	3.5012
F3	2.6570	1.3147		2.1581	2.1581	2.4631	3.1225	3.6691	3.1225	4.1574
F4	2.6302	1.3153	2.1581		2.1559	3.4545	3.6218	2.6983	2.4822	4.0950
F5	2.6302	1.3153	2.1581	2.1559		3.4545	2.4822	2.6983	3.6218	4.0950
F6	1.6109	2.5573	2.4631	3.4545	3.4545		2.2730	3.2278	2.2730	2.2583
F7	1.6135	2.5140	3.1225	3.6218	2.4822	2.2730		2.2910	3.2266	2.2542
F8	1.6171	2.4646	3.6691	2.6983	2.6983	3.2278	2.2910		2.2910	2.2558
F9	1.6135	2.5140	3.1225	2.4822	3.6218	2.2730	3.2266	2.2910		2.2542
F10	1.5971	3.5012	4.1574	4.0950	4.0950	2.2583	2.2542	2.2558	2.2542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.875	S1	C2	F4	108.132
S1	C2	F5	108.132	C2	S1	D6	92.950
C2	S1	D7	90.821	C2	S1	F8	88.421
C2	S1	F9	90.821	C2	S1	F10	177.564
F3	C2	F4	110.286	F3	C2	F5	110.286
F4	C2	F5	110.076	D6	S1	D7	89.650
D6	S1	F8	178.628	D6	S1	F9	89.650
D6	S1	F10	89.485	D7	S1	F8	90.331
D7	S1	F9	178.246	D7	S1	F10	89.193
F8	S1	F9	90.331	F8	S1	F10	89.143
F9	S1	F10	89.193

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

using model chemistry: wB97X-D/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	1.572
2	C	0.623
3	F	-0.221
4	F	-0.223
5	F	-0.223
6	F	-0.309
7	F	-0.314
8	F	-0.318
9	F	-0.314
10	F	-0.274

	x	y	z	Total
	-0.362	0.961	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	5.076	-0.140	0.000
y	-0.140	5.620	0.000
z	0.000	0.000	5.037

<r²>	325.346
(<r²>)^1/2	18.037

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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