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	hartrees
Energy at 0K	-1235.072652
Energy at 298.15K
HF Energy	-1235.072652
Nuclear repulsion energy	911.328511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1286	1230	290.42
2	A'	1165	1115	136.77
3	A'	899	860	329.03
4	A'	882	844	316.47
5	A'	763	729	105.68
6	A'	679	650	8.21
7	A'	621	594	0.09
8	A'	600	574	59.96
9	A'	584	558	1.77
10	A'	550	526	9.96
11	A'	412	394	1.35
12	A'	350	334	0.06
13	A'	310	296	0.76
14	A'	301	288	0.95
15	A'	202	193	0.57
16	A"	1281	1225	284.00
17	A"	902	863	329.48
18	A"	583	557	2.05
19	A"	550	526	9.52
20	A"	481	460	0.00
21	A"	412	394	1.46
22	A"	319	305	0.26
23	A"	214	205	0.46
24	A"	23i	22i	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.620	0.000
C2	-0.343	1.248	0.000
F3	-1.650	1.361	0.000
F4	0.155	1.816	1.073
F5	0.155	1.816	-1.073
F6	-1.362	-1.124	0.000
F7	0.155	-0.651	-1.605
F8	1.702	-0.164	0.000
F9	0.155	-0.651	1.605
F10	0.637	-2.133	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9344	2.6828	2.6622	2.6622	1.6024	1.6050	1.6089	1.6050	1.5866
C2	1.9344		1.3111	1.3123	1.3123	2.5812	2.5357	2.4851	2.5357	3.5202
F3	2.6828	1.3111		2.1479	2.1479	2.5017	3.1436	3.6821	3.1436	4.1763
F4	2.6622	1.3123	2.1479		2.1454	3.4780	3.6410	2.7322	2.5242	4.1206
F5	2.6622	1.3123	2.1479	2.1454		3.4780	2.5242	2.7322	3.6410	4.1206
F6	1.6024	2.5812	2.5017	3.4780	3.4780		2.2584	3.2108	2.2584	2.2401
F7	1.6050	2.5357	3.1436	3.6410	2.5242	2.2584		2.2814	3.2093	2.2368
F8	1.6089	2.4851	3.6821	2.7322	2.7322	3.2108	2.2814		2.2814	2.2380
F9	1.6050	2.5357	3.1436	2.5242	3.6410	2.2584	3.2093	2.2814		2.2368
F10	1.5866	3.5202	4.1763	4.1206	4.1206	2.2401	2.2368	2.2380	2.2368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.018	S1	C2	F4	108.646
S1	C2	F5	108.646	C2	S1	D6	93.266
C2	S1	D7	91.033	C2	S1	F8	88.577
C2	S1	F9	91.033	C2	S1	F10	177.487
F3	C2	F4	109.923	F3	C2	F5	109.923
F4	C2	F5	109.657	D6	S1	D7	89.521
D6	S1	F8	178.157	D6	S1	F9	89.521
D6	S1	F10	89.247	D7	S1	F8	90.446
D7	S1	F9	177.769	D7	S1	F10	88.986
F8	S1	F9	90.446	F8	S1	F10	88.910
F9	S1	F10	88.986

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	2.585
2	C	0.989
3	F	-0.336
4	F	-0.356
5	F	-0.356
6	F	-0.504
7	F	-0.502
8	F	-0.509
9	F	-0.502
10	F	-0.507

	x	y	z	Total
	-0.265	0.686	0.000	0.736
CHELPG
AIM
ESP

	x	y	z
x	6.577	-0.183	0.000
y	-0.183	7.291	0.000
z	0.000	0.000	6.531

<r²>	326.354
(<r²>)^1/2	18.065

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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