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

Isomers of HNO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NOH 35337598 Hydroxyimidogen   sketch of Hydroxyimidogen
b HNO 14332286 Nitrosyl hydride 0.0 sketch of Nitrosyl hydride
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
MNDOd
0.0 b
composite G1 114.8 a
0.0 b
G2MP2 114.1 a
0.0 b
G2 112.7 a
0.0 b
G3 100.3 a
0.0 b
G3B3 104.5 a
0.0 b
G3MP2
0.0 b
G4 109.0 a
0.0 b
CBS-Q 105.6 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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b

0.0 b

0.0 b
  a
ROHF     a   a   a   a   a   a   a   a       a   a   a   a   a   a   a        
density functional LSDA 84.1 a
0.0 b
79.8 a
0.0 b
79.8 a
0.0 b
92.8 a
0.0 b
123.0 a
0.0 b
116.2 a
0.0 b
115.0 a
0.0 b
128.6 a
0.0 b
118.3 a
0.0 b
119.0 a
0.0 b
  NC 118.0 a
0.0 b
118.1 a
0.0 b
  116.3 a
0.0 b
NC  
0.0 b
     
BLYP   a   a   a   a   a   a   a   a   a   a     a   a   a     a   a  
0.0 b
     
B1B95   a   a   a   a   a   a   a   a   a   a     a   a   a     a   a  
0.0 b
     
B3LYP   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b

0.0 b

0.0 b
 
B3LYPultrafine     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  
0.0 b
     
mPW1PW91   a   a   a   a   a   a   a   a   a   a     a   a   a     a   a  
0.0 b
     
M06-2X   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  
0.0 b
     
PBEPBEultrafine     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          
HSEh1PBE   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        
wB97X-D   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a        
B97D3                       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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b

0.0 b

0.0 b
 
MP2=FULL   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b

0.0 b

0.0 b
 
ROMP2   a   a   a   a   a   a   a   a   a   a     a   a   a     a            
MP3           a     a         NC NC NC                
MP3=FULL   NC NC NC 86.9 a
0.0 b
NC 80.8 a
0.0 b
NC NC NC   NC NC NC   NC NC          
MP4   NC       a       NC     NC NC 114.7 a
0.0 b
  NC NC          
MP4=FULL   NC     NC       NC       NC NC   NC NC          
B2PLYP   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          
Configuration interaction CID     a   a   a   a       a                            
CISD     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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD     a   a   a 86.6 a
0.0 b
  a   a   a   a   a     a   a 86.6 a
0.0 b
    a   a  
0.0 b
     
QCISD(T)           a       a         a   a   a     a   a          
QCISD(T)=FULL           a     a             a   a   a   a   a   a        
QCISD(TQ)         NC   NC           NC NC NC NC NC          
QCISD(TQ)=FULL         NC   NC           NC NC NC NC NC          
Coupled Cluster CCD     a   a   a 90.3 a
0.0 b
  a   a   a   a   a     a   a   a     a   a          
CCSD           a           a     a   a   a   a   a   a   a        
CCSD=FULL           a           a     a   a   a   a   a   a   a        
CCSD(T)           a   a     a         a   a   a   a   a   a   a
0.0 b
     
CCSD(T)=FULL           a               a   a   a   a   a   a   a
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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   a   a   a   a   a   a       a
density functional B1B95
0.0 b

0.0 b
             
B3LYP   a   a   a   a   a   a       a
PBEPBE                   a
wB97X-D   a   a   a   a   a   a      
Moller Plesset perturbation MP2   a   a   a   a   a   a       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.