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	hartrees
Energy at 0K	-1218.147064
Energy at 298.15K
HF Energy	-1218.147064
Nuclear repulsion energy	843.181470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1358	1193	81.96
2	A'	1104	970	101.92
3	A'	963	846	147.07
4	A'	861	756	171.02
5	A'	676	595	65.10
6	A'	623	547	1.73
7	A'	606	532	0.00
8	A'	483	425	0.72
9	A'	441	388	75.80
10	A'	382	335	13.50
11	A'	288	253	0.42
12	A'	225	198	0.54
13	A'	224	197	0.15
14	A'	214	188	1.26
15	A'	114	101	0.53
16	A"	1357	1193	81.67
17	A"	962	846	146.98
18	A"	483	425	0.70
19	A"	382	335	13.43
20	A"	320	281	0.00
21	A"	289	254	0.38
22	A"	225	198	0.73
23	A"	113	100	0.52
24	A"	11i	9i	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.166	-0.665	0.000
C2	-0.349	1.375	0.000
F3	-1.726	1.492	0.000
F4	0.178	1.966	1.133
F5	0.178	1.966	-1.133
F6	-1.500	-1.139	0.000
F7	0.178	-0.705	-1.732
F8	1.854	-0.272	0.000
F9	0.178	-0.705	1.732
F10	0.598	-2.336	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1042	2.8692	2.8642	2.8642	1.7321	1.7327	1.7330	1.7327	1.7264
C2	2.1042		1.3816	1.3819	1.3819	2.7655	2.7581	2.7505	2.7581	3.8306
F3	2.8692	1.3816		2.2651	2.2651	2.6414	3.3843	3.9906	3.3843	4.4787
F4	2.8642	1.3819	2.2651		2.2658	3.7066	3.9171	3.0165	2.7375	4.4686
F5	2.8642	1.3819	2.2651	2.2658		3.7066	2.7375	3.0165	3.9171	4.4686
F6	1.7321	2.7655	2.6414	3.7066	3.7066		2.4502	3.4641	2.4502	2.4152
F7	1.7327	2.7581	3.3843	3.9171	2.7375	2.4502		2.4491	3.4644	2.4161
F8	1.7330	2.7505	3.9906	3.0165	3.0165	3.4641	2.4491		2.4491	2.4168
F9	1.7327	2.7581	3.3843	2.7375	3.9171	2.4502	3.4644	2.4491		2.4161
F10	1.7264	3.8306	4.4787	4.4686	4.4686	2.4152	2.4161	2.4168	2.4161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.028	S1	C2	F4	108.723
S1	C2	F5	108.723	C2	S1	D6	91.729
C2	S1	D7	91.392	C2	S1	F8	91.054
C2	S1	F9	91.392	C2	S1	F10	179.683
F3	C2	F4	110.097	F3	C2	F5	110.097
F4	C2	F5	110.136	D6	S1	D7	90.007
D6	S1	F8	177.217	D6	S1	F9	90.007
D6	S1	F10	88.588	D7	S1	F8	89.926
D7	S1	F9	177.215	D7	S1	F10	88.608
F8	S1	F9	89.926	F8	S1	F10	88.629
F9	S1	F10	88.608

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

using model chemistry: mPW1PW91/STO-3G

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	0.946
2	C	0.198
3	F	-0.072
4	F	-0.072
5	F	-0.072
6	F	-0.186
7	F	-0.187
8	F	-0.188
9	F	-0.187
10	F	-0.180

	x	y	z	Total
	-0.309	1.122	0.000	1.164
CHELPG
AIM
ESP

	x	y	z
x	4.244	-0.444	0.000
y	-0.444	5.941	0.000
z	0.000	0.000	4.135

<r²>	371.292
(<r²>)^1/2	19.269

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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