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	hartrees
Energy at 0K	-1234.820336
Energy at 298.15K
HF Energy	-1234.820336
Nuclear repulsion energy	907.081465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1330	1279	309.99
2	A'	1176	1131	153.12
3	A'	950	914	324.34
4	A'	915	879	336.24
5	A'	764	735	83.80
6	A'	682	656	0.10
7	A'	650	625	0.11
8	A'	593	570	75.61
9	A'	573	551	0.73
10	A'	527	506	15.31
11	A'	394	378	1.46
12	A'	338	325	0.14
13	A'	301	290	1.27
14	A'	296	284	1.26
15	A'	187	180	0.97
16	A"	1326	1274	300.73
17	A"	953	916	325.35
18	A"	571	549	0.39
19	A"	529	508	14.98
20	A"	451	433	0.01
21	A"	396	380	1.68
22	A"	309	297	0.62
23	A"	205	197	0.69
24	A"	12i	12i	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	-0.610	0.000
C2	-0.349	1.225	0.000
F3	-1.658	1.341	0.000
F4	0.155	1.791	1.074
F5	0.155	1.791	-1.074
F6	-1.373	-1.130	0.000
F7	0.155	-0.639	-1.618
F8	1.702	-0.118	0.000
F9	0.155	-0.639	1.618
F10	0.661	-2.131	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9030	2.6639	2.6305	2.6305	1.6155	1.6182	1.6218	1.6182	1.6028
C2	1.9030		1.3142	1.3150	1.3150	2.5679	2.5189	2.4514	2.5189	3.5047
F3	2.6639	1.3142		2.1553	2.1553	2.4869	3.1341	3.6629	3.1341	4.1749
F4	2.6305	1.3150	2.1553		2.1488	3.4675	3.6267	2.6818	2.4900	4.0982
F5	2.6305	1.3150	2.1553	2.1488		3.4675	2.4900	2.6818	3.6267	4.0982
F6	1.6155	2.5679	2.4869	3.4675	3.4675		2.2791	3.2372	2.2791	2.2670
F7	1.6182	2.5189	3.1341	3.6267	2.4900	2.2791		2.2981	3.2358	2.2585
F8	1.6218	2.4514	3.6629	2.6818	2.6818	3.2372	2.2981		2.2981	2.2664
F9	1.6182	2.5189	3.1341	2.4900	3.6267	2.2791	3.2358	2.2981		2.2585
F10	1.6028	3.5047	4.1749	4.0982	4.0982	2.2670	2.2585	2.2664	2.2585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.449	S1	C2	F4	108.264
S1	C2	F5	108.264	C2	S1	D6	93.381
C2	S1	D7	90.973	C2	S1	F8	87.750
C2	S1	F9	90.973	C2	S1	F10	177.059
F3	C2	F4	110.121	F3	C2	F5	110.121
F4	C2	F5	109.577	D6	S1	D7	89.624
D6	S1	F8	178.868	D6	S1	F9	89.624
D6	S1	F10	89.560	D7	S1	F8	90.357
D7	S1	F9	177.952	D7	S1	F10	89.045
F8	S1	F9	90.357	F8	S1	F10	89.308
F9	S1	F10	89.045

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

using model chemistry: B1B95/cc-pVDZ

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	1.225
2	C	0.389
3	F	-0.112
4	F	-0.114
5	F	-0.114
6	F	-0.258
7	F	-0.261
8	F	-0.265
9	F	-0.261
10	F	-0.229

	x	y	z	Total
	-0.431	1.081	0.000	1.164
CHELPG
AIM
ESP

	x	y	z
x	4.845	-0.102	0.000
y	-0.102	5.310	0.000
z	0.000	0.000	4.815

<r²>	326.701
(<r²>)^1/2	18.075

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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