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	hartrees
Energy at 0K	-1230.244876
Energy at 298.15K	-1230.249513
HF Energy	-1230.244876
Nuclear repulsion energy	876.608745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1431	1292	222.60
2	A'	1149	1037	289.93
3	A'	979	884	300.16
4	A'	921	832	258.54
5	A'	760	686	129.75
6	A'	673	608	4.71
7	A'	661	596	0.09
8	A'	554	500	3.37
9	A'	532	480	139.83
10	A'	457	412	32.35
11	A'	352	318	1.35
12	A'	318	287	3.92
13	A'	302	272	9.25
14	A'	268	242	1.49
15	A'	181	164	1.69
16	A"	1425	1287	217.30
17	A"	980	884	299.12
18	A"	551	497	2.52
19	A"	459	414	32.13
20	A"	380	343	0.14
21	A"	350	316	2.45
22	A"	301	272	4.33
23	A"	195	177	1.21
24	A"	12	11	0.14

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.611	0.000
C2	-0.363	1.283	0.000
F3	-1.690	1.367	0.000
F4	0.154	1.835	1.094
F5	0.154	1.835	-1.094
F6	-1.436	-1.179	0.000
F7	0.154	-0.658	-1.694
F8	1.779	-0.107	0.000
F9	0.154	-0.658	1.694
F10	0.694	-2.204	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9647	2.7069	2.6791	2.6791	1.6925	1.6944	1.6974	1.6944	1.6808
C2	1.9647		1.3293	1.3299	1.3299	2.6862	2.6279	2.5537	2.6279	3.6441
F3	2.7069	1.3293		2.1944	2.1944	2.5590	3.2203	3.7690	3.2203	4.2938
F4	2.6791	1.3299	2.1944		2.1884	3.5789	3.7398	2.7581	2.5638	4.2188
F5	2.6791	1.3299	2.1944	2.1884		3.5789	2.5638	2.7581	3.7398	4.2188
F6	1.6925	2.6862	2.5590	3.5789	3.5789		2.3810	3.3892	2.3810	2.3641
F7	1.6944	2.6279	3.2203	3.7398	2.5638	2.3810		2.4111	3.3876	2.3559
F8	1.6974	2.5537	3.7690	2.7581	2.7581	3.3892	2.4111		2.4111	2.3609
F9	1.6944	2.6279	3.2203	2.5638	3.7398	2.3810	3.3876	2.4111		2.3559
F10	1.6808	3.6441	4.2938	4.2188	4.2188	2.3641	2.3559	2.3609	2.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.999	S1	C2	F4	107.244
S1	C2	F5	107.244	C2	S1	D6	94.235
C2	S1	D7	91.504	C2	S1	F8	88.112
C2	S1	F9	91.504	C2	S1	F10	176.780
F3	C2	F4	111.221	F3	C2	F5	111.221
F4	C2	F5	110.732	D6	S1	D7	89.334
D6	S1	F8	177.653	D6	S1	F9	89.334
D6	S1	F10	88.985	D7	S1	F8	90.606
D7	S1	F9	176.793	D7	S1	F10	88.530
F8	S1	F9	90.606	F8	S1	F10	88.668
F9	S1	F10	88.530

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

using model chemistry: HF/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	2.271
2	C	0.845
3	F	-0.310
4	F	-0.307
5	F	-0.307
6	F	-0.444
7	F	-0.448
8	F	-0.453
9	F	-0.448
10	F	-0.398

	x	y	z	Total
	-0.787	2.172	0.000	2.310
CHELPG
AIM
ESP

	x	y	z
x	5.282	-0.034	0.000
y	-0.034	5.694	0.000
z	0.000	0.000	5.290

<r²>	349.660
(<r²>)^1/2	18.699

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

using model chemistry: HF/6-31G

States and conformations

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