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	hartrees
Energy at 0K	-1230.753735
Energy at 298.15K	-1230.759702
HF Energy	-1230.753735
Nuclear repulsion energy	922.441873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1444	1312	358.33
2	A'	1318	1196	145.76
3	A'	1046	950	384.88
4	A'	1003	911	446.57
5	A'	834	757	74.95
6	A'	765	695	5.09
7	A'	719	653	0.11
8	A'	664	603	101.22
9	A'	636	578	3.24
10	A'	594	540	22.78
11	A'	452	410	2.67
12	A'	398	362	0.25
13	A'	359	326	0.95
14	A'	341	310	0.62
15	A'	232	211	1.47
16	A"	1438	1306	352.36
17	A"	1046	950	383.78
18	A"	635	576	4.30
19	A"	594	539	21.43
20	A"	515	468	0.05
21	A"	453	411	3.13
22	A"	360	327	0.69
23	A"	248	225	1.24
24	A"	13	11	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.156	-0.602	0.000
C2	-0.339	1.203	0.000
F3	-1.632	1.325	0.000
F4	0.153	1.774	1.059
F5	0.153	1.774	-1.059
F6	-1.344	-1.104	0.000
F7	0.153	-0.631	-1.584
F8	1.674	-0.138	0.000
F9	0.153	-0.631	1.584
F10	0.639	-2.100	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8714	2.6289	2.6014	2.6014	1.5822	1.5846	1.5876	1.5846	1.5737
C2	1.8714		1.2988	1.2999	1.2999	2.5163	2.4729	2.4187	2.4729	3.4443
F3	2.6289	1.2988		2.1235	2.1235	2.4460	3.0859	3.6155	3.0859	4.1093
F4	2.6014	1.2999	2.1235		2.1177	3.4128	3.5738	2.6628	2.4620	4.0453
F5	2.6014	1.2999	2.1235	2.1177		3.4128	2.4620	2.6628	3.5738	4.0453
F6	1.5822	2.5163	2.4460	3.4128	3.4128		2.2306	3.1696	2.2306	2.2191
F7	1.5846	2.4729	3.0859	3.5738	2.4620	2.2306		2.2514	3.1687	2.2144
F8	1.5876	2.4187	3.6155	2.6628	2.6628	3.1696	2.2514		2.2514	2.2187
F9	1.5846	2.4729	3.0859	2.4620	3.5738	2.2306	3.1687	2.2514		2.2144
F10	1.5737	3.4443	4.1093	4.0453	4.0453	2.2191	2.2144	2.2187	2.2144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.745	S1	C2	F4	108.890
S1	C2	F5	108.890	C2	S1	D6	93.156
C2	S1	D7	90.984	C2	S1	F8	88.338
C2	S1	F9	90.984	C2	S1	F10	177.483
F3	C2	F4	109.600	F3	C2	F5	109.600
F4	C2	F5	109.087	D6	S1	D7	89.554
D6	S1	F8	178.506	D6	S1	F9	89.554
D6	S1	F10	89.361	D7	S1	F8	90.421
D7	S1	F9	177.882	D7	S1	F10	89.034
F8	S1	F9	90.421	F8	S1	F10	89.145
F9	S1	F10	89.034

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

using model chemistry: HF/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	1.678
2	C	0.653
3	F	-0.205
4	F	-0.209
5	F	-0.209
6	F	-0.344
7	F	-0.347
8	F	-0.352
9	F	-0.347
10	F	-0.317

	x	y	z	Total
	-0.370	0.874	0.000	0.949
CHELPG
AIM
ESP

	x	y	z
x	4.252	-0.037	0.000
y	-0.037	4.476	0.000
z	0.000	0.000	4.242

<r²>	318.694
(<r²>)^1/2	17.852

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

using model chemistry: HF/cc-pVDZ

States and conformations

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