WebMO Job Summary

54319: H2O Water C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry H2O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -76.4089532558 Hartree
ZPE 0.021153 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -76.384966 Hartree
Enthalpy -76.384022 Hartree
Free Energy -76.405468 Hartree
Cv 5.997 cal/mol-K
Entropy 45.138 cal/mol-K
Dipole Moment 2.0951 Debye
Server batch (55830)
CPU time 71.8 sec

Geometry Sequence Energies

Step Energy  
0 -76.3972996910  
1 -76.4088188739  
2 -76.4089520989  
3 -76.4089532558  
4 -76.4089532558  
5 -76.4089532558  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 787.60092 26.27153882570
b 432.01224 14.41037719501
c 278.98456 9.30592323307

Partial Charges

Atom Symbol Charge
1 O -0.774307  
2 H 0.387154  
3 H 0.387154  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 1713.2813 75.7813
2 A1 3724.7740 1.6856
3 B2 3846.9456 19.3847
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY