WebMO Job Summary

395577: CHON isocyanic 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 -168.742391713 Hartree
ZPE 0.021274 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -168.717885 Hartree
Enthalpy -168.716941 Hartree
Free Energy -168.744007 Hartree
Cv 8.771 cal/mol-K
Entropy 56.965 cal/mol-K
Dipole Moment 2.1640 Debye
Server class (397150)
CPU time 116.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -168.742391713  
1 -168.742391713  
2 -168.742391713  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 870.77277 29.04585311482
b 11.10184 0.37031752146
c 10.96208 0.36565562967

Partial Charges

Atom Symbol Charge
1 N -0.305565  
2 C 0.336179  
3 O -0.284389  
4 H 0.253775  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 577.7092 76.7126
2 A" 634.8910 2.8928
3 A' 811.2719 212.9580
4 A' 1327.7231 0.2652
5 A' 2316.9353 758.8935
6 A' 3669.8727 160.5300
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)