WebMO Job Summary

402299: SCl3F3 (facial), 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 C3V
Basis 6-31G(d)
RB3LYP Energy -2078.1313319 Hartree
ZPE 0.014429 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2078.109029 Hartree
Enthalpy -2078.108085 Hartree
Free Energy -2078.149056 Hartree
Cv 27.151 cal/mol-K
Entropy 86.231 cal/mol-K
Dipole Moment 0.3929 Debye
Server batch (413469)
CPU time 259.5 sec

Geometry Sequence Energies

Step Energy  
0 -2077.91675334  
1 -2077.95485165  
2 -2078.02165773  
3 -2078.11931721  
4 -2078.13073477  
5 -2078.13125301  
6 -2078.13132643  
7 -2078.13133190  
8 -2078.13133190  
9 -2078.13133190  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.28855 0.04298140149
b 1.28855 0.04298140149
c 1.15530 0.03853665992

Partial Charges

Atom Symbol Charge
1 S 1.019901  
2 Cl -0.046343  
3 F -0.293624  
4 Cl -0.046343  
5 F -0.293624  
6 F -0.293624  
7 Cl -0.046343  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 186.7000 0.0066
2 E 186.7005 0.0066
3 A2 223.6456 0.0000
4 A1 248.0017 0.0491
5 E 301.7883 3.0940
6 E 301.7893 3.0933
7 ?A 355.1143 21.8324
8 ?A 355.1212 21.8272
9 ?A 355.3063 8.3836
10 E 456.7759 51.8484
11 E 456.7824 51.8515
12 A1 531.7793 51.8659
13 ?A 782.6595 223.4345
14 ?A 782.6904 223.4802
15 ?A 808.8298 312.7370
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976