WebMO Job Summary

402300: SCl3F3 (meridional), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl3F3S
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -2078.12988688 Hartree
ZPE 0.014306 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2078.107675 Hartree
Enthalpy -2078.106731 Hartree
Free Energy -2078.148149 Hartree
Cv 27.271 cal/mol-K
Entropy 87.173 cal/mol-K
Dipole Moment 0.2825 Debye
Server batch (413470)
CPU time 369.1 sec

Geometry Sequence Energies

Step Energy  
0 -2077.91830014  
1 -2077.95748222  
2 -2078.02528632  
3 -2078.10935605  
4 -2078.10814534  
5 -2078.12903836  
6 -2078.11630264  
7 -2078.12983910  
8 -2078.12987401  
9 -2078.12988618  
10 -2078.12988688  
11 -2078.12988688  
12 -2078.12988688  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65578 0.05523087575
b 1.20434 0.04017245824
c 0.96466 0.03217759401

Partial Charges

Atom Symbol Charge
1 S 1.015171  
2 Cl -0.043184  
3 F -0.298514  
4 F -0.297274  
5 Cl -0.043184  
6 F -0.297274  
7 Cl -0.035741  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 163.6358 0.0015
2 A1 195.7401 0.1771
3 B2 215.9142 0.1204
4 A1 297.0653 5.8120
5 B1 301.4946 1.7656
6 B2 312.3925 0.6781
7 A1 323.5784 2.8629
8 A2 325.7960 0.0000
9 B2 377.2295 8.3793
10 B1 442.2924 4.1440
11 A1 459.9835 61.0583
12 B2 566.9536 463.5086
13 A1 627.3906 0.2467
14 A1 790.1842 251.1576
15 B1 880.1526 249.2134
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KINETICS FACT --------- = ------- MECHANISM FICTION