return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

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

Isomers of C3H7NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H7NO 79050 Propanamide 0.0 sketch of Propanamide
b C3H7NO 68122 dimethylformamide 67.3 sketch of dimethylformamide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
PM3 0.0 a
46.4 b
PM6
311.2 b
MNDOd 0.0 a
composite G1
NC
G2MP2
NC
G2
NC
G3 0.0 a
641.0 b
G3B3 0.0 a
62.0 b
G3MP2 0.0 a
638.7 b
G4 0.0 a
68.5 b
CBS-Q 0.0 a
349.0 b
molecular mechanics MM3 0.0 a

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
hartree fock HF 0.0 a
342.2 b
0.0 a
61.8 b
0.0 a
61.8 b
0.0 a
79.8 b
0.0 a 0.0 a
67.9 b
0.0 a
70.1 b
0.0 a
59.9 b
0.0 a
68.6 b
0.0 a
64.3 b
0.0 a 0.0 a
69.2 b
0.0 a
65.8 b
0.0 a
68.4 b

NC
0.0 a
73.9 b
0.0 a
69.3 b

NC
0.0 a
density functional LSDA        
NC
                           
BLYP 0.0 a
279.2 b
0.0 a
37.6 b
0.0 a
37.6 b
0.0 a
49.0 b
0.0 a 0.0 a
42.0 b
0.0 a
51.1 b
0.0 a
43.3 b
0.0 a
50.8 b
0.0 a
38.6 b
    0.0 a
44.5 b

  b
  0.0 a      
B1B95 0.0 a
13.5 b
0.0 a
50.2 b
0.0 a
50.2 b
0.0 a
61.8 b
0.0 a
33.5 b
0.0 a
53.0 b
0.0 a
59.0 b
0.0 a
50.1 b
0.0 a
58.3 b
0.0 a
50.0 b
    0.0 a
53.6 b
0.0 a
49.0 b
  0.0 a
54.0 b

NC
  0.0 a
B3LYP 0.0 a
296.3 b
0.0 a
45.9 b

NC
0.0 a
58.1 b
0.0 a
38.4 b
0.0 a
49.7 b

  b
0.0 a
48.6 b
0.0 a
56.6 b
0.0 a
46.2 b
0.0 a 0.0 a
58.2 b
0.0 a
51.4 b

  b

NC
0.0 a
60.9 b
0.0 a
58.4 b
   
B3LYPultrafine         0.0 a
38.4 b
                      0.0 a
58.4 b
   
B3PW91 0.0 a
15.1 b

NC

NC
0.0 a
62.9 b
0.0 a
43.1 b
0.0 a
54.4 b
0.0 a
60.0 b
0.0 a
51.4 b
0.0 a
59.6 b
0.0 a
51.3 b
    0.0 a
54.5 b
0.0 a
59.5 b
  0.0 a     0.0 a
mPW1PW91 0.0 a
306.7 b

NC

NC
0.0 a
64.8 b
0.0 a
39.7 b
0.0 a
51.3 b
0.0 a
57.1 b
0.0 a
47.7 b
0.0 a
60.6 b
0.0 a
52.9 b
    0.0 a
50.8 b
0.0 a
60.8 b
  0.0 a     0.0 a
M06-2X     0.0 a
322.3 b
 
  b
                           
PBEPBE 0.0 a
7.0 b
0.0 a
44.0 b
0.0 a
44.0 b
0.0 a
54.5 b
0.0 a
36.0 b
0.0 a
47.3 b
0.0 a
55.4 b
0.0 a
46.5 b
0.0 a
54.4 b
0.0 a
44.2 b
    0.0 a
48.1 b
0.0 a
54.5 b
  0.0 a     0.0 a
PBEPBEultrafine         0.0 a                            
PBE1PBE         0.0 a
44.6 b
                           
HSEh1PBE   0.0 a
53.7 b
    0.0 a
43.9 b
  0.0 a
61.4 b
           
  b
         
TPSSh         0.0 a   0.0 a     0.0 a
37.1 b
                 
wB97X-D         0.0 a
318.5 b
  0.0 a
333.2 b
  0.0 a    
  b
0.0 a
333.2 b
0.0 a     0.0 a    
B97D3  
  b
   
  b
 
  b
 
  b
 
  b
0.0 a
316.2 b
 
  b
   
  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
Moller Plesset perturbation MP2 0.0 a
310.8 b
0.0 a
51.7 b
0.0 a
51.7 b
0.0 a
67.7 b
0.0 a
47.8 b
0.0 a
55.7 b

  b
0.0 a
58.2 b
0.0 a
64.1 b

  b
  0.0 a 0.0 a
57.9 b
0.0 a
61.4 b
 
NC

NC
  0.0 a
MP2=FULL
NC

NC

NC

NC
0.0 a
47.5 b
0.0 a
55.5 b
0.0 a
60.5 b
0.0 a
58.6 b
0.0 a
64.4 b

NC
   
NC

NC
 
NC
     
MP3         0.0 a
55.2 b
                           
MP3=FULL         0.0 a                            
MP4  
NC
   
NC
     
NC
                   
B2PLYP         0.0 a
41.6 b
                0.0 a
58.0 b
         
Configuration interaction CID  
NC

NC

NC
0.0 a
53.8 b
   
NC
                     
CISD  
NC

NC

NC
0.0 a
53.1 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
Quadratic configuration interaction QCISD   0.0 a
41.8 b

NC

NC

NC

NC
 
NC
       
NC
           
Coupled Cluster CCD  
NC

NC

NC

NC

NC

NC

NC
       
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

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
NC
0.0 a
56.0 b
0.0 a
80.9 b
0.0 a
59.2 b

NC
0.0 a
83.9 b
    0.0 a
355.4 b
density functional B1B95 0.0 a 0.0 a              
B3LYP 0.0 a
58.8 b
0.0 a
42.2 b
0.0 a
60.2 b
0.0 a
45.2 b
0.0 a
62.5 b
0.0 a
62.4 b
    0.0 a
325.9 b
PBEPBE                 0.0 a
316.2 b
Moller Plesset perturbation MP2 0.0 a
65.6 b
0.0 a
52.3 b
0.0 a
65.6 b
0.0 a
53.3 b
0.0 a
66.1 b
0.0 a
66.3 b
    0.0 a
334.1 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 a 0.0 a   0.0 a
MP2FC// B3LYP/6-31G*   0.0 a      
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a   0.0 a  
MP4// HF/6-31G*   0.0 a      
MP4// MP2/6-31G* 0.0 a        
Coupled Cluster CCSD// HF/6-31G*   0.0 a      
CCSD(T)// HF/6-31G*   0.0 a      
CCSD// MP2FC/6-31G* 0.0 a        
CCSD(T)// MP2FC/6-31G* 0.0 a        
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.