WebMO Job Summary

395632: H3N ammonia, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry H3N
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -56.583837971 Hartree
ZPE 0.034217 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -56.546752 Hartree
Enthalpy -56.545808 Hartree
Free Energy -56.567654 Hartree
Cv 6.379 cal/mol-K
Entropy 45.980 cal/mol-K
Dipole Moment 1.6464 Debye
Server class (397205)
CPU time 131.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -56.5764690594  
1 -56.5837806984  
2 -56.5838307518  
3 -56.5838379710  
4 -56.5838379710  
5 -56.5838379710  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 298.06449 9.94236119175
b 298.06449 9.94236119175
c 187.53172 6.25538485028

Partial Charges

Atom Symbol Charge
1 N -0.674165  
2 H 0.224722  
3 H 0.224722  
4 H 0.224722  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 1039.5766 191.6195
2 E 1670.9871 24.1205
3 E 1670.9871 24.1208
4 A1 3466.2811 4.4139
5 E 3585.8727 3.8411
6 E 3585.8728 3.8411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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