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

Isomers of H2N2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H2NN 28647383 Isodiazene   sketch of Isodiazene
b N2H2 15626434 (E)-diazene 0.0 sketch of (E)-diazene
c N2H2 15626423 (Z)-Diazene 36.0 sketch of (Z)-Diazene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 230.7 a
PM3 50.1 a
0.0 b
PM6 159.4 a
0.0 b
composite G1 97.2 a
0.0 b
21.7 c
G2MP2 98.7 a
0.0 b
19.5 c
G2 97.6 a
0.0 b
19.8 c
G3 96.8 a
0.0 b
20.9 c
G3B3 95.0 a
0.0 b
20.1 c
G3MP2
0.0 b
G4 94.9 a
0.0 b
20.0 c
CBS-Q 95.5 a
0.0 b
20.4 c

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
0.0 b
29.6 c

0.0 b
30.8 c

0.0 b
30.8 c

0.0 b
35.0 c

0.0 b
28.3 c

0.0 b
27.3 c

0.0 b
30.8 c

0.0 b
28.6 c

0.0 b
27.5 c

0.0 b
23.1 c

0.0 b

0.0 b
30.4 c

0.0 b
24.1 c

0.0 b
24.2 c

0.0 b
24.5 c

0.0 b
25.9 c

0.0 b
25.3 c

0.0 b
25.2 c

0.0 b

0.0 b

0.0 b

0.0 b
25.3 c
density functional LSDA
0.0 b
29.5 c

0.0 b
20.8 c

0.0 b
20.8 c

0.0 b
24.2 c

0.0 b
22.5 c

0.0 b
21.8 c

0.0 b
26.3 c

0.0 b
23.2 c

0.0 b
22.3 c

0.0 b
17.4 c
 
0.0 b
25.7 c

0.0 b
18.0 c

0.0 b
18.6 c
 
0.0 b
21.0 c

0.0 b
20.4 c
 
0.0 b
     
BLYP
0.0 b
27.6 c

0.0 b
19.7 c

0.0 b
19.7 c

0.0 b
21.9 c

0.0 b
20.3 c

0.0 b
19.7 c

0.0 b
23.9 c

0.0 b
20.6 c

0.0 b
19.7 c

0.0 b
15.7 c
 
0.0 b
23.0 c

0.0 b
15.8 c

0.0 b
16.7 c
   
0.0 b
18.7 c
 
0.0 b
     
B1B95
0.0 b
29.4 c

0.0 b
24.8 c

0.0 b
24.8 c

0.0 b
27.7 c

0.0 b
24.1 c

0.0 b
24.1 c

0.0 b
34.6 c

0.0 b
24.5 c

0.0 b
23.4 c

0.0 b
19.0 c
 
0.0 b
26.5 c

0.0 b
19.7 c

0.0 b
20.0 c
 
0.0 b
22.1 c

0.0 b
21.5 c
 
0.0 b
     
B3LYP
0.0 b
28.4 c

0.0 b
23.1 c

0.0 b
23.1 c

0.0 b
26.1 c

0.0 b
22.9 c

0.0 b
22.1 c

0.0 b
26.3 c

0.0 b
23.5 c

0.0 b
22.4 c

0.0 b
18.0 c
 
0.0 b
25.7 c

0.0 b
18.6 c

0.0 b
19.2 c

0.0 b
19.6 c

0.0 b
21.3 c

0.0 b
20.9 c

0.0 b
20.9 c

0.0 b

0.0 b

0.0 b
 
B3LYPultrafine  
0.0 b
23.1 c
   
0.0 b
22.9 c

0.0 b
22.1 c

0.0 b
26.2 c

0.0 b
23.4 c
     
0.0 b
25.6 c

0.0 b
18.5 c

0.0 b
19.2 c
 
0.0 b
21.3 c

0.0 b
20.9 c
         
B3PW91
0.0 b
29.1 c

0.0 b
24.5 c

0.0 b
24.5 c

0.0 b
27.2 c

0.0 b
23.7 c

0.0 b
22.9 c

0.0 b
26.7 c

0.0 b
24.2 c

0.0 b
23.0 c

0.0 b
18.7 c
 
0.0 b
26.0 c

0.0 b
19.3 c

0.0 b
19.6 c
       
0.0 b
     
mPW1PW91
0.0 b
29.4 c

0.0 b
25.2 c

0.0 b
25.2 c

0.0 b
28.0 c

0.0 b
24.3 c

0.0 b
23.4 c

0.0 b
27.2 c

0.0 b
24.6 c

0.0 b
23.4 c

0.0 b
19.1 c
 
0.0 b
26.5 c

0.0 b
19.8 c

0.0 b
20.0 c
 
0.0 b
22.1 c

0.0 b
21.5 c
 
0.0 b
     
M06-2X
0.0 b
29.6 c

0.0 b
26.7 c

0.0 b
26.7 c

0.0 b
30.3 c

0.0 b
25.3 c

0.0 b
24.4 c

0.0 b
28.1 c

0.0 b
25.5 c

0.0 b
24.4 c

0.0 b
19.7 c
 
0.0 b
27.6 c

0.0 b
21.1 c

0.0 b
20.8 c
 
0.0 b
22.8 c

0.0 b
22.3 c
         
PBEPBE
0.0 b
28.7 c

0.0 b
21.0 c

0.0 b
21.0 c

0.0 b
22.8 c

0.0 b
21.1 c

0.0 b
20.4 c

0.0 b
24.4 c

0.0 b
21.4 c

0.0 b
20.4 c

0.0 b
16.4 c
 
0.0 b
23.6 c

0.0 b
16.6 c

0.0 b
17.1 c
 
0.0 b
19.4 c

0.0 b
19.0 c
 
0.0 b
     
PBEPBEultrafine  
0.0 b
21.1 c
   
0.0 b
21.1 c

0.0 b
20.4 c

0.0 b
24.4 c

0.0 b
21.3 c
     
0.0 b
23.6 c

0.0 b
16.6 c

0.0 b
17.1 c
 
0.0 b
19.4 c

0.0 b
19.0 c
         
PBE1PBE
0.0 b
29.6 c

0.0 b
24.9 c

0.0 b
24.9 c

0.0 b
27.7 c

0.0 b
24.1 c

0.0 b
24.1 c

0.0 b
27.1 c

0.0 b
24.5 c

0.0 b
23.4 c

0.0 b
19.0 c
 
0.0 b
26.5 c

0.0 b
19.7 c

0.0 b
19.9 c
 
0.0 b
22.0 c

0.0 b
21.4 c
         
HSEh1PBE
0.0 b
29.4 c

  c

0.0 b
24.7 c

0.0 b
27.5 c

0.0 b
24.0 c

0.0 b
23.2 c

  c

0.0 b
24.5 c

0.0 b
23.3 c

0.0 b
18.9 c
 
0.0 b
26.4 c

0.0 b
19.6 c

  c
 
0.0 b
21.9 c

0.0 b
21.4 c
         
TPSSh  
0.0 b
23.5 c

0.0 b
23.5 c

0.0 b
25.9 c

0.0 b
22.8 c

0.0 b
22.0 c

0.0 b
25.7 c

0.0 b
23.1 c
 
0.0 b
 
0.0 b
24.9 c

0.0 b
18.4 c

0.0 b
18.7 c
 
0.0 b
20.8 c

0.0 b
20.2 c
         
wB97X-D    
0.0 b
27.0 c
 
0.0 b
25.2 c
 
0.0 b
28.1 c
 
0.0 b
24.5 c
   
0.0 b
27.4 c

0.0 b
28.1 c

0.0 b
21.1 c
   
0.0 b
22.4 c
         
B97D3  
0.0 b
21.1 c
   
0.0 b
20.7 c
 
0.0 b
23.8 c
 
0.0 b
19.9 c
 
0.0 b
18.6 c

0.0 b
22.9 c
 
0.0 b
16.7 c
   
0.0 b
18.6 c
         
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
0.0 b
34.1 c

0.0 b
27.1 c

0.0 b
27.1 c

0.0 b
29.1 c

0.0 b
25.6 c

0.0 b
24.7 c

  c

0.0 b

0.0 b
25.7 c

0.0 b
20.4 c
 
0.0 b
28.8 c

0.0 b
21.3 c

0.0 b
21.2 c

0.0 b
21.5 c

0.0 b
23.0 c

0.0 b
22.5 c

0.0 b
22.3 c

0.0 b

0.0 b

0.0 b
 
MP2=FULL
0.0 b
34.1 c

0.0 b
27.1 c

0.0 b
27.1 c

0.0 b
29.1 c

0.0 b
25.6 c

0.0 b
24.7 c

0.0 b
29.0 c

0.0 b
27.3 c

0.0 b
25.8 c

0.0 b
20.3 c
 
0.0 b
28.8 c

0.0 b
21.3 c

0.0 b
21.4 c

0.0 b
21.6 c

0.0 b
23.0 c

0.0 b
23.3 c

0.0 b
22.5 c

0.0 b

0.0 b

0.0 b
 
MP3        
0.0 b
24.9 c
 
0.0 b
4.9 c
       
0.0 b
27.8 c

0.0 b
20.6 c

0.0 b
21.1 c
               
MP3=FULL        
0.0 b
25.0 c
 
0.0 b
27.9 c
       
0.0 b
27.8 c

0.0 b
20.7 c

0.0 b
21.4 c
               
MP4
0.0 b

0.0 b
24.6 c
   
0.0 b
24.3 c
     
0.0 b
24.2 c

0.0 b
 
0.0 b
27.0 c

0.0 b
19.9 c

0.0 b
20.3 c
 
0.0 b
21.7 c

0.0 b
21.4 c
         
MP4=FULL  
0.0 b
24.6 c
   
0.0 b
24.3 c
     
0.0 b
24.3 c
     
0.0 b
20.0 c

0.0 b
20.5 c
 
0.0 b
21.9 c

0.0 b
22.3 c
         
B2PLYP
0.0 b
30.3 c

0.0 b
24.8 c

0.0 b
24.8 c

0.0 b
27.4 c

0.0 b
24.0 c

0.0 b
23.1 c

0.0 b
27.3 c

0.0 b
24.9 c

0.0 b
23.7 c

0.0 b
18.9 c
 
0.0 b
26.8 c

0.0 b
19.6 c

0.0 b
19.9 c
 
0.0 b
21.9 c

0.0 b
21.4 c
         
B2PLYP=FULL
0.0 b
30.3 c

0.0 b
24.8 c

0.0 b
24.8 c

0.0 b
27.4 c

0.0 b
24.0 c

0.0 b
23.1 c

0.0 b
27.3 c

0.0 b
24.9 c

0.0 b
23.7 c

0.0 b
18.9 c
 
0.0 b
26.8 c

0.0 b
19.6 c

0.0 b
20.0 c
 
0.0 b
21.9 c

0.0 b
21.6 c
         
Configuration interaction CID
0.0 b

0.0 b
25.6 c

0.0 b
25.6 c

0.0 b
29.2 c

0.0 b
25.8 c
   
0.0 b
27.1 c

0.0 b

0.0 b
                       
CISD
0.0 b

0.0 b
25.2 c

0.0 b
25.2 c

0.0 b
28.6 c

0.0 b
25.5 c
   
0.0 b
26.8 c

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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD
0.0 b

0.0 b
23.9 c

0.0 b
23.9 c

0.0 b
26.8 c

0.0 b
24.2 c

0.0 b
23.2 c

0.0 b
27.1 c

0.0 b
25.7 c

0.0 b
24.1 c

0.0 b
19.7 c
 
0.0 b
26.9 c

0.0 b
19.9 c

0.0 b
20.6 c
 
0.0 b
22.0 c

0.0 b
21.9 c
 
0.0 b
     
QCISD(T)        
0.0 b
23.6 c

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b
26.3 c

0.0 b
19.3 c

0.0 b
19.8 c
 
0.0 b
21.3 c

0.0 b
21.0 c
 
0.0 b
     
QCISD(T)=FULL        
0.0 b
23.6 c
 
0.0 b
26.6 c
         
0.0 b
19.4 c

0.0 b
20.1 c

0.0 b
20.4 c

0.0 b
21.4 c

0.0 b
21.9 c

0.0 b
21.2 c
       
QCISD(TQ)        
0.0 b
23.6 c
 
0.0 b
26.6 c
         
0.0 b
19.4 c

0.0 b
19.9 c
 
0.0 b
21.4 c

0.0 b
21.1 c
         
QCISD(TQ)=FULL        
0.0 b
23.6 c
 
0.0 b
26.7 c
         
0.0 b
19.5 c

0.0 b
20.2 c
 
0.0 b
21.5 c

0.0 b
22.1 c
         
Coupled Cluster CCD
0.0 b

0.0 b
24.8 c

0.0 b
24.8 c

0.0 b
27.9 c

0.0 b
24.9 c

0.0 b
23.9 c

0.0 b
27.8 c

0.0 b
26.3 c

0.0 b
24.8 c

0.0 b
20.3 c
 
0.0 b
27.7 c

0.0 b
20.7 c

0.0 b
21.2 c
 
0.0 b
22.7 c

0.0 b
22.5 c
 
0.0 b

0.0 b

0.0 b
 
CCSD        
0.0 b
24.3 c

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
19.8 c
 
0.0 b
27.1 c

0.0 b
20.0 c

0.0 b
20.7 c

0.0 b
21.1 c

0.0 b
22.2 c

0.0 b
22.0 c

0.0 b
21.9 c

0.0 b
     
CCSD=FULL        
0.0 b
24.4 c
       
0.0 b
19.7 c
 
0.0 b
27.1 c

0.0 b
20.1 c

0.0 b
21.0 c

0.0 b
21.4 c

0.0 b
22.3 c

0.0 b
23.0 c

0.0 b
22.3 c
       
CCSD(T)        
0.0 b
23.7 c

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b
26.4 c

0.0 b
19.4 c

0.0 b
19.9 c

0.0 b
20.2 c

0.0 b
21.4 c

0.0 b
21.0 c

NC

0.0 b

0.0 b

0.0 b
 
CCSD(T)=FULL        
0.0 b
23.7 c
           
0.0 b
26.4 c

0.0 b
19.5 c

0.0 b
20.2 c

0.0 b
20.5 c

0.0 b
21.5 c

0.0 b
22.0 c
 
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 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
0.0 b
39.4 c

0.0 b
31.4 c

0.0 b
38.4 c

0.0 b
29.8 c

0.0 b
32.6 c

0.0 b
32.7 c
   
0.0 b
25.5 c
density functional B1B95
0.0 b

0.0 b
             
B3LYP
0.0 b
30.5 c

0.0 b
26.0 c

0.0 b
30.3 c

0.0 b
24.9 c

0.0 b
24.0 c

0.0 b
24.0 c
   
0.0 b
20.9 c
PBEPBE                
0.0 b
18.8 c
Moller Plesset perturbation MP2
0.0 b
33.3 c

0.0 b
28.7 c

0.0 b
34.1 c

0.0 b
28.3 c

0.0 b
26.6 c

0.0 b
26.8 c
   
0.0 b
22.7 c

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

0.0 b

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