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

Isomers of CH3NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2NOH 75172 formaldoxime   sketch of formaldoxime
b CH3NO 865407 nitrosomethane   sketch of nitrosomethane
c CNOH3 6827265 1,2-oxaziridine   sketch of 1,2-oxaziridine
d HOCHNH 9000777 hydroxymethylimine   sketch of hydroxymethylimine
e CHONH2 75127 formamide 0.0 sketch of formamide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 67.6 a
59.6 b
201.1 c
47.9 d
0.0 e
PM3 96.6 a
97.1 b
195.0 c
61.6 d
0.0 e
PM6 70.5 a
120.5 b
178.4 c
45.6 d
0.0 e
MNDOd
0.0 e
composite G1 78.0 a
124.6 b
167.8 c
68.0 d
0.0 e
G2MP2 79.2 a
126.5 b
165.1 c
67.3 d
0.0 e
G2 80.1 a
126.5 b
166.4 c
67.6 d
0.0 e
G3 79.6 a
129.5 b
170.2 c
67.0 d
0.0 e
G3B3 87.7 a
136.8 b
177.1 c
64.8 d
0.0 e
G3MP2
0.0 e
G4 86.7 a
133.1 b
173.8 c
64.3 d
0.0 e
CBS-Q 79.9 a
129.3 b
167.9 c
67.6 d
0.0 e
molecular mechanics MM3
0.0 e

Methods with standard basis sets
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
hartree fock HF
0.0 e
     
0.0 e
density functional LSDA        
0.0 e
BLYP      
0.0 e

0.0 e
B1B95        
0.0 e
B3LYP
0.0 e
     
0.0 e
B3PW91      
0.0 e

0.0 e
mPW1PW91        
0.0 e
PBEPBE
0.0 e
     
0.0 e
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95
0.0 e

0.0 e
       

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 e

0.0 e

0.0 e

0.0 e

0.0 e
MP2FC// B3LYP/6-31G*
0.0 e

0.0 e

0.0 e
 
0.0 e
MP2FC// MP2FC/6-31G*    
0.0 e

0.0 e

0.0 e
MP4// HF/6-31G*
0.0 e

0.0 e

0.0 e
 
0.0 e
MP4// B3LYP/6-31G*  
0.0 e

0.0 e
 
0.0 e
MP4// MP2/6-31G*    
0.0 e
 
0.0 e
Coupled Cluster CCSD// HF/6-31G*  
0.0 e

0.0 e
 
0.0 e
CCSD(T)// HF/6-31G*  
0.0 e

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