WebMO Job Summary

2886: SCN- t s B3L/acc, 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
Stoichiometry CNS(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -491.172278082 Hartree
ZPE 0.008614 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -491.160701 Hartree
Enthalpy -491.159757 Hartree
Free Energy -491.186202 Hartree
Cv 8.406 cal/mol-K
Entropy 55.658 cal/mol-K
Dipole Moment 1.7070 Debye
Server pauling.cs.moravian.edu (31257)
CPU time 108.3 sec

Geometry Sequence Energies

Step Energy  
0 -491.082079900  
1 -491.144484756  
2 -491.170807790  
3 -491.172060794  
4 -491.172272197  
5 -491.172276842  
6 -491.172278082  
7 -491.172278082  
8 -491.172278082  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 5.9599038 0.19880099185
c 5.9599038 0.19880099185

Partial Charges

Atom Symbol Charge
1 C 0.087872  
2 S -0.676818  
3 N -0.411054  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PI 468.2463 1.1039
2 PI 468.2463 1.1039
3 SG 720.7939 14.0849
4 SG 2124.0136 402.7186
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE