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

Isomers of CH3BO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a BH3CO 13205442 Borane carbonyl   sketch of Borane carbonyl
b CH3BO 79723210 Borane, methyloxo-   sketch of Borane, methyloxo-
c CH2BOH 422506716 hydroxy(methylene)borane   sketch of hydroxy(methylene)borane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 9.6 a
PM3 24.3 a
PM6 -21.1 a
composite G1 NC
NC
NC
G2MP2 NC
NC
NC
G2 NC
NC
NC
G3 NC
NC
NC
G3B3 NC
NC
NC
G4 NC
NC
NC
CBS-Q NC
NC
NC

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC NC
NC
NC
ROHF                                     NC NC  
density functional LSDA NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
BLYP
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
B1B95
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
  NC NC  
B3LYP
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC NC  
B3LYPultrafine  
NC
NC
   
NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
B3PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
mPW1PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
M06-2X
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
PBEPBE
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
PBEPBEultrafine  
NC
NC
   
NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
PBE1PBE
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
HSEh1PBE
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
TPSSh  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
wB97X-D
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC NC  
B97D3                    
NC
NC
              NC 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC
NC
NC
NC NC  
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC NC  
ROMP2                                     NC NC  
MP3         NC
NC
NC
  NC
NC
NC
        NC
NC
NC
NC
NC
NC
NC
NC
NC
        NC NC  
MP3=FULL   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
MP4   NC
NC
NC
    NC
NC
NC
      NC
NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
MP4=FULL   NC
NC
NC
    NC
NC
NC
      NC
NC
NC
      NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
B2PLYP=FULL
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
  NC NC  
Configuration interaction CID  
NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
                         
CISD  
NC
NC

NC
NC

NC
NC

NC
NC
   
NC
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
       
QCISD(T)         NC
NC
NC
    NC
NC
NC
      NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
QCISD(T)=FULL         NC
NC
NC
  NC
NC
NC
          NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC NC  
QCISD(TQ)         NC
NC
NC
  NC
NC
NC
          NC
NC
    NC
NC
NC
         
QCISD(TQ)=FULL         NC
NC
NC
  NC
NC
NC
          NC
NC
NC
               
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC NC  
CCSD        
NC
NC
       
NC
NC
 
NC
NC

NC
NC

NC
NC

NC

NC
NC

NC
NC
  NC NC  
CCSD=FULL        
NC
NC
       
NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
  NC NC  
CCSD(T)         NC
NC
NC
NC
NC
NC
  NC
NC
NC
      NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC NC  
CCSD(T)=FULL         NC
NC
NC
            NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF
-67172.3 b
-66978.4 c

-67325.7 b
-67109.0 c

-67189.2 b
-67004.7 c

-67346.8 b
-67139.5 c

NC
NC

NC
NC
   
NC
NC
density functional B3LYP
-68805.5 b
-68601.9 c

-68904.0 b
-68692.9 c

-68824.2 b
-68628.2 c

-68929.7 b
-68726.1 c

NC
NC

NC
NC
   
NC
NC
PBEPBE                
NC
NC
wB97X-D
-68807.3 b
-68599.3 c

-68907.1 b
-68693.0 c

-68825.6 b
-68624.9 c

-68931.2 b
-68724.9 c

NC
NC

NC
NC
     
Moller Plesset perturbation MP2
-67820.6 b
-67580.4 c

-68291.4 b
-68050.2 c

-67913.0 b
-67682.9 c

-68379.0 b
-68147.4 c

NC
NC

NC
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.