WebMO Job Summary

89571: H2O, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -76.3972996910  
1 -76.4088188739  
2 -76.4089520989  
3 -76.4089532558  
4 -76.4089532558  
5 -76.4089532558  
Animation speed  
Loop  
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
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 787.60092 26.27153882570
b 432.01224 14.41037719501
c 278.98456 9.30592323307
Dipole Moment
2.0951 Debye
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 19.3846
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS.0 WILL ROGERS
Server chem344 (398407)
CPU time 21 sec