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	hartrees
Energy at 0K	-1234.343306
Energy at 298.15K	-1234.346937
HF Energy	-1234.343306
Nuclear repulsion energy	857.746279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1300	1231	208.52
2	A'	1042	986	289.92
3	A'	864	817	210.98
4	A'	805	762	122.89
5	A'	699	662	133.81
6	A'	586	554	6.58
7	A'	569	539	0.04
8	A'	511	484	3.07
9	A'	458	433	69.18
10	A'	382	362	14.06
11	A'	301	285	0.27
12	A'	267	252	5.09
13	A'	261	247	7.87
14	A'	224	212	1.14
15	A'	152	144	0.62
16	A"	1298	1229	203.24
17	A"	864	818	211.46
18	A"	509	481	3.06
19	A"	384	363	13.88
20	A"	316	299	0.05
21	A"	296	280	0.44
22	A"	254	241	4.05
23	A"	164	155	0.32
24	A"	17	16	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.622	0.000
C2	-0.369	1.314	0.000
F3	-1.712	1.383	0.000
F4	0.154	1.864	1.110
F5	0.154	1.864	-1.110
F6	-1.482	-1.200	0.000
F7	0.154	-0.662	-1.742
F8	1.826	-0.100	0.000
F9	0.154	-0.662	1.742
F10	0.711	-2.258	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0062	2.7432	2.7225	2.7225	1.7408	1.7428	1.7459	1.7428	1.7264
C2	2.0062		1.3453	1.3450	1.3450	2.7487	2.6858	2.6109	2.6858	3.7311
F3	2.7432	1.3453		2.2243	2.2243	2.5930	3.2716	3.8369	3.2716	4.3736
F4	2.7225	1.3450	2.2243		2.2201	3.6464	3.8105	2.8084	2.6045	4.3052
F5	2.7225	1.3450	2.2243	2.2201		3.6464	2.6045	2.8084	3.8105	4.3052
F6	1.7408	2.7487	2.5930	3.6464	3.6464		2.4497	3.4861	2.4497	2.4347
F7	1.7428	2.6858	3.2716	3.8105	2.6045	2.4497		2.4795	3.4846	2.4272
F8	1.7459	2.6109	3.8369	2.8084	2.8084	3.4861	2.4795		2.4795	2.4291
F9	1.7428	2.6858	3.2716	2.6045	3.8105	2.4497	3.4846	2.4795		2.4272
F10	1.7264	3.7311	4.3736	4.3052	4.3052	2.4347	2.4272	2.4291	2.4272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.246	S1	C2	F4	107.004
S1	C2	F5	107.004	C2	S1	D6	94.105
C2	S1	D7	91.239	C2	S1	F8	87.903
C2	S1	F9	91.239	C2	S1	F10	176.685
F3	C2	F4	111.538	F3	C2	F5	111.538
F4	C2	F5	111.251	D6	S1	D7	89.372
D6	S1	F8	177.992	D6	S1	F9	89.372
D6	S1	F10	89.210	D7	S1	F8	90.585
D7	S1	F9	177.297	D7	S1	F10	88.794
F8	S1	F9	90.585	F8	S1	F10	88.783
F9	S1	F10	88.794

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

using model chemistry: mPW1PW91/6-31G

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	1.721
2	C	0.577
3	F	-0.204
4	F	-0.200
5	F	-0.200
6	F	-0.344
7	F	-0.348
8	F	-0.352
9	F	-0.348
10	F	-0.303

	x	y	z	Total
	-0.813	2.436	0.000	2.568
CHELPG
AIM
ESP

	x	y	z
x	5.917	-0.140	0.000
y	-0.140	6.707	0.000
z	0.000	0.000	5.895

<r²>	361.241
(<r²>)^1/2	19.006

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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