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

Isomers of C2H8N2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3NHNHCH3 540738 dimethyl hydrazine   sketch of dimethyl hydrazine
b C2H8N2 107153 Ethylenediamine 0.0 sketch of Ethylenediamine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3 374.9 a
0.0 b
composite G1 110.4 a
0.0 b
G2MP2 111.5 a
0.0 b
G2 65.9 a
0.0 b
G3 68.3 a
0.0 b
G3B3 67.3 a
0.0 b
G3MP2 115.4 a
0.0 b
G4 65.4 a
0.0 b
CBS-Q 378.0 a
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 42.8 a
0.0 b
102.6 a
0.0 b
102.6 a
0.0 b
118.4 a
0.0 b
99.9 a
0.0 b
111.6 a
0.0 b
117.4 a
0.0 b
102.9 a
0.0 b
113.3 a
0.0 b
110.7 a
0.0 b

0.0 b
116.1 a
0.0 b
111.3 a
0.0 b
115.6 a
0.0 b
NC 120.4 a
0.0 b
117.7 a
0.0 b
NC
0.0 b
117.7 a
0.0 b
density functional LSDA NC NC NC NC NC NC NC NC NC NC     NC NC   NC        
BLYP NC 72.7 a
0.0 b
72.7 a
0.0 b
86.2 a
0.0 b
80.0 a
0.0 b
90.7 a
0.0 b
99.7 a
0.0 b
88.1 a
0.0 b
97.3 a
0.0 b
92.1 a
0.0 b
    92.9 a
0.0 b
100.9 a
0.0 b
 
0.0 b
   
0.0 b
 
B1B95 33.3 a
0.0 b
85.4 a
0.0 b
85.3 a
0.0 b
98.2 a
0.0 b
83.5 a
0.0 b
99.0 a
0.0 b
106.2 a
0.0 b
93.9 a
0.0 b
104.4 a
0.0 b
100.0 a
0.0 b
    101.4 a
0.0 b
101.9 a
0.0 b
  106.9 a
0.0 b
104.4 a
0.0 b
 
0.0 b
 
B3LYP 29.2 a
0.0 b
81.8 a
0.0 b
81.8 a
0.0 b
95.0 a
0.0 b
85.8 a
0.0 b
96.7 a
0.0 b
105.0 a
0.0 b
92.8 a
0.0 b
102.6 a
0.0 b
97.7 a
0.0 b
  106.8 a
0.0 b
98.6 a
0.0 b
105.9 a
0.0 b
NC 110.5 a
0.0 b
109.2 a
0.0 b
NC
0.0 b
 
B3LYPultrafine         NC                
0.0 b
    109.2 a
0.0 b
     
B3PW91 NC 88.3 a
0.0 b
88.3 a
0.0 b
99.1 a
0.0 b
88.6 a
0.0 b
99.7 a
0.0 b
106.7 a
0.0 b
95.1 a
0.0 b
105.4 a
0.0 b
100.7 a
0.0 b
    101.2 a
0.0 b
108.0 a
0.0 b
 
0.0 b
   
0.0 b
 
mPW1PW91 35.8 a
0.0 b
89.9 a
0.0 b
89.9 a
0.0 b
100.8 a
0.0 b
89.6 a
0.0 b
100.9 a
0.0 b
107.8 a
0.0 b
95.8 a
0.0 b
106.2 a
0.0 b
101.8 a
0.0 b
    102.2 a
0.0 b
108.9 a
0.0 b
 
0.0 b
   
0.0 b
 
M06-2X     86.1 a
0.0 b
  87.3 a
0.0 b
                             
PBEPBE NC 79.1 a
0.0 b
79.1 a
0.0 b
90.5 a
0.0 b
83.0 a
0.0 b
94.1 a
0.0 b
102.1 a
0.0 b
90.6 a
0.0 b
100.5 a
0.0 b
95.5 a
0.0 b
    96.0 a
0.0 b
103.7 a
0.0 b
 
0.0 b

0.0 b
 
0.0 b
 
PBEPBEultrafine        
0.0 b
                             
PBE1PBE         89.3 a
0.0 b
                             
HSEh1PBE   88.9 a
0.0 b
    88.9 a
0.0 b
  107.4 a
0.0 b
            108.5 a
0.0 b
           
TPSSh         78.4 a
0.0 b
  96.0 a
0.0 b
    89.4 a
0.0 b
      97.2 a
0.0 b
           
wB97X-D     91.7 a
0.0 b
  90.3 a
0.0 b
  109.0 a
0.0 b
  106.1 a
0.0 b
    109.8 a
0.0 b
109.0 a
0.0 b
108.6 a
0.0 b
    111.4 a
0.0 b
     
B97D3   80.2 a
0.0 b
    83.5 a
0.0 b
  101.8 a
0.0 b
  100.2 a
0.0 b
  105.1 a
0.0 b
104.3 a
0.0 b
  102.9 a
0.0 b
    106.2 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
Moller Plesset perturbation MP2 NC 94.4 a
0.0 b
94.4 a
0.0 b
112.3 a
0.0 b
100.6 a
0.0 b
110.5 a
0.0 b
  a 105.0 a
0.0 b
117.5 a
0.0 b
365.2 a
0.0 b
  117.7 a
0.0 b
113.8 a
0.0 b
119.8 a
0.0 b
  370.2 a
0.0 b

0.0 b
     
MP2=FULL NC 94.5 a
0.0 b
94.5 a
0.0 b
112.3 a
0.0 b
100.6 a
0.0 b
110.4 a
0.0 b
118.0 a
0.0 b
105.2 a
0.0 b
117.8 a
0.0 b
  a     113.7 a
0.0 b
119.9 a
0.0 b
  NC        
MP3         101.3 a
0.0 b
                             
MP3=FULL         101.2 a
0.0 b
  116.4 a
0.0 b
                         
MP4  
0.0 b
    96.2 a
0.0 b
      NC                      
B2PLYP         91.6 a
0.0 b
                111.1 a
0.0 b
           
Configuration interaction CID   95.4 a
0.0 b
95.4 a
0.0 b
112.0 a
0.0 b
100.5 a
0.0 b
    103.6 a
0.0 b
                       
CISD   94.9 a
0.0 b
94.9 a
0.0 b
111.5 a
0.0 b
100.0 a
0.0 b
    103.2 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
Quadratic configuration interaction QCISD   89.8 a
0.0 b
89.8 a
0.0 b
107.8 a
0.0 b
99.0 a
0.0 b
107.5 a
0.0 b
NC 101.8 a
0.0 b
        108.9 a
0.0 b
             
QCISD(T)         96.2 a
0.0 b
                             
Coupled Cluster CCD   91.2 a
0.0 b
91.2 a
0.0 b
109.0 a
0.0 b
100.2 a
0.0 b
108.7 a
0.0 b
369.5 a
0.0 b
102.9 a
0.0 b
        109.8 a
0.0 b
             
CCSD         99.2 a
0.0 b
                             
CCSD(T)         138.9 a
0.0 b
              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-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 113.9 a
0.0 b
100.9 a
0.0 b
117.8 a
0.0 b
106.2 a
0.0 b
116.6 a
0.0 b
116.7 a
0.0 b
    117.0 a
0.0 b
density functional B1B95
0.0 b

0.0 b
             
B3LYP 94.2 a
0.0 b
89.4 a
0.0 b
97.9 a
0.0 b
93.4 a
0.0 b
97.2 a
0.0 b
97.0 a
0.0 b
    107.8 a
0.0 b
PBEPBE                 105.3 a
0.0 b
Moller Plesset perturbation MP2 107.6 a
0.0 b
103.6 a
0.0 b
112.3 a
0.0 b
107.3 a
0.0 b
110.2 a
0.0 b
110.3 a
0.0 b
    121.5 a
0.0 b

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
 
0.0 b
MP2FC// B3LYP/6-31G*  
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
 
0.0 b
 
0.0 b
MP4// B3LYP/6-31G*  
0.0 b

0.0 b
 
0.0 b
MP4// MP2/6-31G*    
0.0 b
 
0.0 b
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
     
CCSD(T)// HF/6-31G*  
0.0 b
     
CCSD// B3LYP/6-31G*  
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
 
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.