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

Isomers of H3NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NH3O 38544488 Ammonia Oxide   sketch of Ammonia Oxide
b NH2OH 7803498 hydroxylamine 0.0 sketch of hydroxylamine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3 140.3 a
0.0 b
PM6
0.0 b
MNDOd
0.0 b
composite G1 107.9 a
0.0 b
G2MP2 104.5 a
0.0 b
G2 103.7 a
0.0 b
G3 107.4 a
0.0 b
G3B3 105.0 a
0.0 b
G3MP2
0.0 b
G4
0.0 b
CBS-Q 105.5 a
0.0 b
molecular mechanics DREIDING
0.0 b
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-pVTZ
hartree fock HF   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b
  a
density functional LSDA 204.7 a
0.0 b
112.6 a
0.0 b
112.6 a
0.0 b
86.9 a
0.0 b
95.5 a
0.0 b
102.0 a
0.0 b
88.2 a
0.0 b
85.8 a
0.0 b
97.4 a
0.0 b
101.4 a
0.0 b

0.0 b
91.0 a
0.0 b
99.1 a
0.0 b
93.5 a
0.0 b
  83.5 a
0.0 b
85.0 a
0.0 b
 
0.0 b
 
BLYP   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
 
B3LYPultrafine           a                 a   a     a   a      
B3PW91   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      
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      
TPSSh           a     a       a         a            
wB97X-D       a     a     a     a       a   a   a       a      
B97D3     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-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
 
MP2=FULL   a   a   a   a   a   a   a   a   a   a     a   a   a   a   a   a   a
0.0 b
 
MP3         126.6 a
0.0 b
 
0.0 b
     
0.0 b

0.0 b

0.0 b

0.0 b
           
MP3=FULL  
0.0 b

0.0 b

0.0 b
126.4 a
0.0 b

0.0 b
112.3 a
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
     
MP4   141.4 a
0.0 b
    123.9 a
0.0 b
      131.6 a
0.0 b
 
0.0 b
119.7 a
0.0 b
136.2 a
0.0 b
120.7 a
0.0 b
  103.3 a
0.0 b
104.6 a
0.0 b
     
MP4=FULL   141.4 a
0.0 b
    123.6 a
0.0 b
      131.3 a
0.0 b
 
0.0 b
  136.0 a
0.0 b
119.1 a
0.0 b
  104.1 a
0.0 b
103.0 a
0.0 b
     
Configuration interaction CID   135.7 a
0.0 b
135.7 a
0.0 b
100.4 a
0.0 b
124.8 a
0.0 b

0.0 b

0.0 b
117.0 a
0.0 b
   
0.0 b
 
0.0 b

0.0 b
       
0.0 b
 
CISD   133.7 a
0.0 b
133.7 a
0.0 b
97.5 a
0.0 b
123.7 a
0.0 b

0.0 b

0.0 b
115.9 a
0.0 b
   
0.0 b
 
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   136.9 a
0.0 b
136.9 a
0.0 b
99.1 a
0.0 b
123.5 a
0.0 b
131.1 a
0.0 b
109.1 a
0.0 b
115.1 a
0.0 b
130.5 a
0.0 b
127.3 a
0.0 b

0.0 b
118.9 a
0.0 b
134.9 a
0.0 b
119.2 a
0.0 b
  104.2 a
0.0 b
105.2 a
0.0 b
 
0.0 b
 
QCISD(T)         122.9 a
0.0 b
   
0.0 b
   
0.0 b
118.9 a
0.0 b
135.3 a
0.0 b
120.0 a
0.0 b
  104.4 a
0.0 b
104.8 a
0.0 b
     
QCISD(T)=FULL        
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
   
QCISD(TQ)        
0.0 b
 
0.0 b
     
0.0 b
 
0.0 b
   
0.0 b
       
QCISD(TQ)=FULL        
0.0 b
 
0.0 b
     
0.0 b
 
0.0 b

0.0 b
 
0.0 b
       
Coupled Cluster CCD   140.7 a
0.0 b
140.7 a
0.0 b
104.0 a
0.0 b
126.7 a
0.0 b
134.4 a
0.0 b
112.6 a
0.0 b
118.1 a
0.0 b
133.7 a
0.0 b
129.9 a
0.0 b

0.0 b
121.8 a
0.0 b
138.3 a
0.0 b
121.5 a
0.0 b
  107.8 a
0.0 b
108.1 a
0.0 b
 
0.0 b
 
CCSD           a               a   a   a   a   a   a      
CCSD=FULL           a               a   a   a   a   a   a      
CCSD(T)         123.2 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
119.3 a
0.0 b
135.7 a
0.0 b
120.3 a
0.0 b
110.9 a
0.0 b
104.8 a
0.0 b
105.2 a
0.0 b
104.6 a
0.0 b

0.0 b
 
CCSD(T)=FULL         122.9 a
0.0 b
         
0.0 b
119.2 a
0.0 b
135.6 a
0.0 b
118.8 a
0.0 b
110.6 a
0.0 b
104.7 a
0.0 b
103.7 a
0.0 b
104.0 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 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 LSDA                
0.0 b
B1B95
0.0 b

0.0 b
             
B3LYP   a   a   a   a   a   a       a
PBEPBE                   a
Moller Plesset perturbation MP2   a   a   a   a   a   a       a
MP3                
0.0 b
MP3=FULL                
0.0 b
MP4                
0.0 b
MP4=FULL                
0.0 b
Configuration interaction CID                
0.0 b
CISD                
0.0 b
Quadratic configuration interaction QCISD                
0.0 b
QCISD(T)                
0.0 b
QCISD(T)=FULL                
0.0 b
QCISD(TQ)                
0.0 b
Coupled Cluster CCD                
0.0 b
CCSD(T)                
0.0 b
CCSD(T)=FULL                
0.0 b

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
       
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.