WebMO Job Summary

202: H3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry H3(1+)
Symmetry D3H
Basis 6-31G(d)
RB3LYP Energy -1.32835742144 Hartree
ZPE 0.020664 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1.304861 Hartree
Enthalpy -1.303917 Hartree
Free Energy -1.320598 Hartree
Cv 5.963 cal/mol-K
Entropy 35.109 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (427)
CPU time 1.7 sec

Geometry Sequence Energies

Step Energy  
0 -1.32812444373  
1 -1.32832503591  
2 -1.32835742144  
3 -1.32835742144  
4 -1.32835742144  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1339.32924 44.67521461130
b 1339.32924 44.67521461130
c 669.66462 22.33760730565

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E' 2728.3253 263.3955
2 E' 2728.3253 263.3954
3 A1' 3613.7308 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL