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

Isomers of C2H5NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HCONHCH3 123397 N-methylformamide   sketch of N-methylformamide
b CH3CONH2 60355 Acetamide 0.0 sketch of Acetamide
c CH3CHNOH 107299 Acetaldoxime 215.9 sketch of Acetaldoxime
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 409.6 a
0.0 b
354.8 c
PM3 174.2 a
169.0 c
PM6 236.7 a
0.0 b
363.5 c
MNDOd
0.0 b
120.9 c
composite G1 258.4 a
0.0 b
421.5 c
G2MP2 257.3 a
0.0 b
422.1 c
G2 257.9 a
0.0 b
423.1 c
G3 258.7 a
0.0 b
422.5 c
G3B3 243.6 a
0.0 b
402.6 c
G3MP2
0.0 b
417.8 c
G4 242.6 a
0.0 b
403.9 c
CBS-Q 256.9 a
0.0 b
423.4 c
molecular mechanics MM3
0.0 b
57.4 c

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
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b
 
0.0 b

0.0 b

0.0 b

0.0 b
244.0 c

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
239.6 c
density functional LSDA
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b
219.2 c
BLYP
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b
200.9 c
B1B95
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b
226.8 c
B3LYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
216.9 c

0.0 b
 
0.0 b

0.0 b

  c
B3LYPultrafine        
0.0 b
                     
B3PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b
216.6 c
mPW1PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b
219.0 c
PBEPBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
210.2 c

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
206.6 c
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
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b
   
0.0 b
   
0.0 b
 
0.0 b
 
  c
MP2=FULL  
0.0 b
     
0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
       
MP3        
0.0 b
                     
MP4    
NC
                         
Configuration interaction CID        
0.0 b
                     
CISD        
0.0 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  
0.0 b
     
0.0 b
 
0.0 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  
0.0 b
 
0.0 b
 
0.0 b
density functional B1B95
0.0 b
222.1 c

0.0 b
216.9 c
       
B3LYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
Moller Plesset perturbation MP2
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
438.0 c

0.0 b
428.2 c

0.0 b
432.8 c

0.0 b
431.1 c

0.0 b
432.8 c
MP2FC// B3LYP/6-31G*
0.0 b

0.0 b
408.2 c

0.0 b
413.8 c

0.0 b
412.0 c

0.0 b
413.8 c
MP2FC// MP2FC/6-31G*
0.0 b
421.1 c

0.0 b
411.1 c

0.0 b
415.5 c

0.0 b
413.2 c

0.0 b
415.5 c
MP4// HF/6-31G*
0.0 b
429.1 c

0.0 b
418.1 c

0.0 b
424.3 c
 
0.0 b
424.3 c
MP4// B3LYP/6-31G*  
0.0 b
398.7 c

0.0 b
405.2 c
 
0.0 b
405.2 c
MP4// MP2/6-31G*
0.0 b
413.9 c
 
0.0 b
407.0 c
 
0.0 b
407.0 c
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
415.2 c

0.0 b
422.8 c
 
0.0 b
422.8 c
CCSD(T)// HF/6-31G*  
0.0 b
412.7 c

0.0 b
419.4 c
 
0.0 b
419.4 c
CCSD// B3LYP/6-31G*
0.0 b

0.0 b
394.9 c
     
CCSD(T)// B3LYP/6-31G*
0.0 b

0.0 b
391.8 c
     
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
400.2 c
 
0.0 b
400.2 c
CCSD// MP2FC/6-31G*
0.0 b
411.5 c

NC

0.0 b
406.2 c

0.0 b
401.2 c

0.0 b
406.2 c
CCSD(T)// MP2FC/6-31G*
0.0 b
407.0 c

NC

NC

0.0 b
397.6 c

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.