WebMO Job Summary

104110: CON2 diazirinone C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry CN2O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -222.781783949 Hartree
ZPE 0.014658 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -222.763819 Hartree
Enthalpy -222.762875 Hartree
Free Energy -222.791533 Hartree
Cv 9.225 cal/mol-K
Entropy 60.317 cal/mol-K
Dipole Moment 1.1238 Debye
Server class (104866)
CPU time 30.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -222.781783949  
1 -222.781783949  
2 -222.781783949  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 42.23934 1.40895272289
b 8.44191 0.28159180709
c 7.03575 0.23468735828

Partial Charges

Atom Symbol Charge
1 C 0.391408  
2 N -0.025662  
3 N -0.025662  
4 O -0.340083  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B2 531.7208 12.5110
2 B1 577.1113 32.3373
3 A1 933.0380 6.1950
4 B2 954.1853 8.0057
5 A1 1398.3488 3.1373
6 A1 2039.6492 521.0005
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KINETICS FACT --------- = ------- MECHANISM FICTION