WebMO Job Summary

254297: F5Sb B3LYP/ATZP D3h, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry F5Sb
Symmetry D3H
RB3LYP Energy -6808.6426717 Hartree
ZPE 0.011809 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -6808.623868 Hartree
Enthalpy -6808.622924 Hartree
Free Energy -6808.661608 Hartree
Cv 22.441 cal/mol-K
Entropy 81.416 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (259644)
CPU time 17514.1 sec

Geometry Sequence Energies

Step Energy  
0 -6808.64247084  
1 -6808.64266726  
2 -6808.64267170  
3 -6808.64267170  
4 -6808.64267170  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.63103 0.08776171414
b 2.26543 0.07556661082
c 2.26543 0.07556661082

Partial Charges

Atom Symbol Charge
1 Sb 2.725726  
2 F -0.511024  
3 F -0.596327  
4 F -0.511024  
5 F -0.511024  
6 F -0.596327  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E' 113.9833 0.9181
2 E' 113.9935 0.9182
3 E' 265.5624 39.2685
4 E' 265.5876 39.2891
5 ?A 301.8875 0.0015
6 ?A 301.8946 0.0000
7 ?A 302.1100 43.8516
8 A1' 626.3400 0.0000
9 A1' 692.2178 0.0000
10 E' 723.1135 112.4099
11 E' 723.1157 112.3926
12 A2" 753.8853 137.9602
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)