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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C3H3NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H3NO 288426 Oxazole 0.0 sketch of Oxazole
b C3H3NO 288142 Isoxazole 94.1 sketch of Isoxazole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-21.9 b
PM3 0.0 a
PM6 0.0 a
105.3 b
MNDOd
80.2 b
composite G1 0.0 a
G2MP2 0.0 a
G2 0.0 a
G3 0.0 a
95.5 b
G3B3 0.0 a
95.0 b
G3MP2
NC
G4 0.0 a
94.9 b
CBS-Q 0.0 a
95.6 b
molecular mechanics MM3
85.7 b

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
  b

  b

  b

  b
 
  b
 
  b

  b

  b

NC

  b

  b

  b

  b

NC
density functional LSDA
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b
 
  b

  b

  b
 
NC
BLYP
  b

  b

  b

  b
 
  b

  b

  b

  b

  b
 
  b
 
NC
   
B1B95
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b
 
  b

  b

  b
 
NC
B3LYP
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b

NC

  b

  b

  b
 
NC
B3LYPultrafine        
  b
                     
B3PW91
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b
 
  b

  b

NC
 
NC
mPW1PW91
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b
 
  b

  b

  b
 
NC
PBEPBE
  b

  b

  b

  b

  b

  b

  b

  b

  b

  b

NC

  b

  b

  b
 
NC
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
  b

  b

  b

  b
 
  b
   
  b

  b
 
  b
       
MP2=FULL        
  b

  b

  b

  b

  b
             
MP3        
  b
                     
Configuration interaction CID        
  b
                     
CISD        
  b
                     
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD  
  b
     
  b

  b
 
  b
             
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
  b

  b

  b

  b

  b

  b
density functional B1B95
NC

NC
       
B3LYP
  b

  b

  b

  b

  b

  b
Moller Plesset perturbation MP2
  b

  b

  b

  b

  b

  b

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC

NC
 
NC
MP2FC// B3LYP/6-31G*
NC
     
MP2FC// MP2FC/6-31G*
NC

NC

NC

NC
MP4// HF/6-31G*
NC
     
Coupled Cluster CCSD// HF/6-31G*
NC

NC
 
NC
CCSD(T)// HF/6-31G*
NC

NC
 
NC
CCSD(T)//B3LYP/6-31G(2df,p)  
NC
 
NC
CCSD// MP2FC/6-31G*
NC

NC
 
NC
CCSD(T)// MP2FC/6-31G*
NC

NC
 
NC
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.