WebMO Job Summary

395580: CHON isofulminic acid (atoms only), 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 CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.603705049 Hartree
ZPE 0.020259 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -168.579674 Hartree
Enthalpy -168.578729 Hartree
Free Energy -168.606962 Hartree
Cv 9.884 cal/mol-K
Entropy 59.421 cal/mol-K
Dipole Moment 3.5678 Debye
Server class (397153)
CPU time 103.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -168.603705049  
1 -168.603705049  
2 -168.603705049  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 608.57146 20.29975884183
b 11.11135 0.37063474092
c 10.91212 0.36398914345

Partial Charges

Atom Symbol Charge
1 O -0.134890  
2 N 0.053920  
3 C -0.225350  
4 H 0.306320  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 252.5509 4.3799
2 A" 308.5699 12.5246
3 A' 978.4354 52.1847
4 A' 1416.3385 58.1440
5 A' 2210.4541 24.4668
6 A' 3726.3983 113.6316
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD