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

Isomers of CHO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a COH 71080927 Hydroxymethylidyne   sketch of Hydroxymethylidyne
b HCO 2597446 Formyl radical 0.0 sketch of Formyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
PM6
0.0 b
composite G1 181.0 a
0.0 b
G2MP2 180.2 a
0.0 b
G2 180.3 a
0.0 b
G3 179.2 a
0.0 b
G3B3 175.1 a
0.0 b
G3MP2
0.0 b
G4 176.1 a
0.0 b
CBS-Q 180.7 a
0.0 b
molecular mechanics MM3
0.0 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a
0.0 b
  a   a
ROHF     a   a   a   a   a   a   a   a     a   a   a   a   a   a   a   a
0.0 b
  a   a
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
   
BLYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
0.0 b
  a   a
B1B95   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
0.0 b
  a   a
B3LYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a
0.0 b
  a   a
B3LYPultrafine     a       a   a   a   a     a   a   a   a   a     a   a       a   a
B3PW91   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
0.0 b
  a   a
mPW1PW91   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
0.0 b
  a   a
M06-2X   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a       a   a
PBEPBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a  
0.0 b
  a   a
PBEPBEultrafine     a       a   a   a   a     a   a   a   a   a     a   a       a   a
PBE1PBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a       a   a
HSEh1PBE   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a       a   a
TPSSh   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a
wB97X-D   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a
B97D3   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a
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-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 NC   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a  
0.0 b
  a   a
MP2=FULL NC   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a
ROMP2   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a         a   a
MP3         178.3 a
0.0 b
  143.8 a
0.0 b
      NC NC NC NC           NC NC
MP3=FULL   NC NC NC 179.3 a
0.0 b
NC 165.5 a
0.0 b
NC NC NC NC NC NC NC   NC NC     NC NC
MP4   NC     197.1 a
0.0 b
   
0.0 b
NC   NC NC NC 183.5 a
0.0 b
  NC NC     NC NC
MP4=FULL   NC     NC       NC   NC   NC NC   NC NC     NC NC
B2PLYP   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a       a   a
B2PLYP=FULL   a   a   a   a   a   a   a   a   a   a   a   a   a   a     a   a       a   a
Configuration interaction CID     a   a   a 174.0 a
0.0 b
    176.0 a
0.0 b
      a     a               a  
CISD     a   a   a 176.9 a
0.0 b
      a       a     a   a             a   a
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-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   174.9 a
0.0 b
  a   a 182.9 a
0.0 b
  a 169.7 a
0.0 b
184.1 a
0.0 b
  a   a   a   a 170.8 a
0.0 b

0.0 b
    a   a  
0.0 b
  a   a
QCISD(T)         187.8 a
0.0 b
    189.5 a
0.0 b
      a   a   a   a     a   a       a   a
QCISD(T)=FULL           a     a         a     a   a   a   a   a   a     a   a
QCISD(TQ)         NC   NC       NC   NC NC   NC       NC NC
QCISD(TQ)=FULL         NC   NC       NC   NC NC NC NC       NC  
Coupled Cluster CCD     a   a   a 176.9 a
0.0 b
  a   a 178.6 a
0.0 b
  a   a   a   a   a   a     a   a       a   a
CCSD         179.6 a
0.0 b
  a   a 181.3 a
0.0 b
  a   a   a   a   a   a   a   a   a       a   a
CCSD=FULL           a           a   a   a   a   a   a   a   a   a     a   a
CCSD(T)         186.6 a
0.0 b
178.3 a
0.0 b
172.5 a
0.0 b
188.5 a
0.0 b
  a   a   a   a 174.0 a
0.0 b
172.4 a
0.0 b
  a 167.8 a
0.0 b
171.9 a
0.0 b
 
0.0 b
  a   a
CCSD(T)=FULL           a             a   a   a   a   a   a   a   a     a   a
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-pV(T+d)Z daug-cc-pVDZ 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   a   a   a   a   a   a       a
ROHF                   a
density functional BLYP                   a
B1B95
0.0 b

0.0 b
              a
B3LYP   a   a   a   a   a   a       a
B3LYPultrafine                   a
B3PW91                   a
mPW1PW91                   a
M06-2X                   a
PBEPBE                   a
PBEPBEultrafine                   a
PBE1PBE                   a
HSEh1PBE                   a
TPSSh                   a
wB97X-D   a   a   a   a   a   a       a
B97D3                   a
Moller Plesset perturbation MP2   a   a   a   a   a   a       a
MP2=FULL                   a
ROMP2                   a
MP3                 NC
MP3=FULL                 NC
MP4=FULL                 NC
B2PLYP                   a
B2PLYP=FULL                   a
Configuration interaction CID                   a
CISD                   a
Quadratic configuration interaction QCISD                   a
QCISD(T)                   a
QCISD(T)=FULL                   a
QCISD(TQ)                 NC
QCISD(TQ)=FULL                 NC
Coupled Cluster CCD                   a
CCSD                   a
CCSD=FULL                   a
CCSD(T)                   a
CCSD(T)=FULL                   a

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*          
0.0 b
MP2FC// B3LYP/6-31G*          
0.0 b
MP2FC// MP2FC/6-31G*
0.0 b

0.0 b

0.0 b
   
0.0 b
MP4// HF/6-31G*          
0.0 b
MP4// B3LYP/6-31G*          
0.0 b
MP4// MP2/6-31G*
0.0 b
       
0.0 b
Coupled Cluster CCSD// HF/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

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

0.0 b

0.0 b

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

0.0 b

0.0 b

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

0.0 b

0.0 b
 
0.0 b
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.