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

Isomers of C3H8N2O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NH2CONHC2H5 625525 Urea, ethyl- 0.0 sketch of Urea, ethyl-
b NH(CH3)CONH(CH3) 96311 Urea, N,N'-dimethyl- 35.9 sketch of Urea, N,N'-dimethyl-
c N(CH3)2CONH2 598947 Urea, N,N-dimethyl- 37.5 sketch of Urea, N,N-dimethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
51.9 c
PM3 0.0 a
25.4 c
MNDOd 0.0 a
44.0 c
composite G1 0.0 a
23.3 b
22.9 c
G2MP2 0.0 a
24.1 b
24.6 c
G2 0.0 a
24.3 b
24.9 c
G3 0.0 a
25.3 b
25.6 c
G3B3 0.0 a
25.4 b
26.0 c
G3MP2 0.0 a
26.0 c
G4 0.0 a
27.0 b
27.0 c
CBS-Q
NC
molecular mechanics MM3 0.0 a
35.6 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 0.0 a
3.3 b
8.9 c
0.0 a
12.5 b
20.1 c
0.0 a
12.5 b
20.1 c
0.0 a
28.4 b
35.4 c
0.0 a
15.8 b
26.9 c
0.0 a
22.0 b
32.3 c
0.0 a
25.3 b
0.0 a
19.5 b
28.8 c
0.0 a
22.8 b
33.0 c
0.0 a
20.4 b
30.3 c
0.0 a
34.4 c
0.0 a
24.9 b
34.9 c
0.0 a
20.8 b
31.4 c
0.0 a
24.5 b
34.5 c
0.0 a
26.9 b
37.1 c
0.0 a
24.9 b
35.4 c
0.0 a
34.5 c
0.0 a
24.9 b
35.3 c
density functional LSDA 0.0 a
-6.2 c
0.0 a
3.0 b
5.5 c
0.0 a
5.5 c
0.0 a
18.0 c
0.0 a
12.6 b
8.7 c
0.0 a
17.2 b
13.9 c
0.0 a
25.5 b
21.2 c
0.0 a
19.4 b
14.7 c
0.0 a
21.6 b
18.1 c
0.0 a
15.6 b
11.5 c
    0.0 a
17.6 b
14.0 c
0.0 a
24.5 b
20.2 c
0.0 a
27.6 b
22.2 c

NC
0.0 a
20.2 c
 
BLYP 0.0 a
-3.1 b
0.4 c
0.0 a
1.9 b
9.8 c

NC
0.0 a
18.8 b
23.4 c
0.0 a
12.2 b
15.0 c
0.0 a
17.1 b
20.4 c
0.0 a
24.5 b
28.6 c

NC
0.0 a
21.0 b
24.3 c
0.0 a
16.2 b
17.9 c
 
NC
0.0 a
19.1 b
21.5 c
0.0 a
23.6 b
26.5 c
0.0 a
27.8 b
29.9 c

NC
0.0 a
26.5 c
 
B1B95 0.0 a
2.3 b
2.9 c
0.0 a
19.0 b
13.2 c
0.0 a
18.9 b
13.2 c
0.0 a
36.6 b
26.5 c
0.0 a
15.7 b
17.3 c
0.0 a
69.3 b
22.4 c
0.0 a
38.0 b
27.7 c
0.0 a
32.5 b
20.8 c
0.0 a
35.0 b
24.8 c
0.0 a
29.3 b
20.1 c
 
NC
0.0 a
30.6 b
22.4 c
0.0 a
26.1 b
26.7 c
0.0 a
29.8 b
29.8 c

NC
0.0 a
26.7 c
 
B3LYP 0.0 a
-1.2 b
2.4 c
0.0 a
5.5 b
13.0 c
0.0 a
5.5 b
13.0 c
0.0 a
21.8 b
26.4 c
0.0 a
13.8 b
17.5 c
0.0 a
19.1 b
22.9 c
0.0 a
25.5 b
29.2 c
0.0 a
19.4 b
22.1 c
0.0 a
22.5 b
26.1 c
0.0 a
18.1 b
20.6 c
0.0 a
28.8 c
0.0 a
25.7 b
30.2 c
0.0 a
20.4 b
23.5 c
0.0 a
24.9 b
28.0 c
0.0 a
28.5 b
31.1 c
0.0 a
26.3 b
29.9 c
0.0 a
28.0 c
 
B3LYPultrafine  
NC
    0.0 a
13.9 b
17.5 c

NC

NC

NC
     
NC

NC

NC

NC
0.0 a
26.2 b
29.9 c
   
B3PW91 0.0 a
1.4 b
5.6 c
0.0 a
10.3 b
16.6 c
0.0 a
10.3 b
16.6 c
0.0 a
23.8 b
28.2 c
0.0 a
16.3 b
19.5 c
0.0 a
21.5 b
24.8 c
0.0 a
27.2 b
29.8 c
0.0 a
21.4 b
23.3 c
0.0 a
24.4 b
27.1 c
0.0 a
20.3 b
22.6 c
 
NC
0.0 a
21.6 b
24.4 c
0.0 a
26.6 b
28.8 c
0.0 a
29.4 b
31.2 c

NC
0.0 a
28.8 c
 
mPW1PW91 0.0 a
1.8 b
5.4 c
0.0 a
4.7 b
16.2 c
0.0 a
10.5 b
16.3 c
0.0 a
24.3 b
28.2 c
0.0 a
11.2 b
19.4 c
0.0 a
16.5 b
24.7 c
0.0 a
22.4 b
29.8 c
0.0 a
16.3 b
23.0 c
0.0 a
24.7 b
26.9 c
0.0 a
20.7 b
22.7 c
 
NC
0.0 a
16.2 b
24.1 c
0.0 a
27.1 b
28.8 c
0.0 a
29.9 b
31.2 c

NC
0.0 a
28.8 c
 
M06-2X
NC

NC
0.0 a
10.1 b
11.1 c

NC
0.0 a
14.5 b
14.8 c

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
PBEPBE 0.0 a
2.4 b
4.2 c
0.0 a
6.1 b
11.4 c
0.0 a
6.1 b
11.4 c
0.0 a
21.6 b
24.5 c
0.0 a
15.4 b
15.9 c
0.0 a
20.4 b
21.2 c
0.0 a
27.6 b
27.8 c
0.0 a
20.9 b
20.5 c
0.0 a
23.8 b
24.3 c
0.0 a
19.2 b
18.9 c
 
NC
0.0 a
21.1 b
21.3 c
0.0 a
26.6 b
26.4 c
0.0 a
30.2 b
29.3 c

NC
0.0 a
26.4 c
 
PBEPBEultrafine  
NC
    0.0 a
15.4 b
15.9 c

NC

NC

NC
     
NC

NC

NC

NC

NC
   
PBE1PBE
NC

NC

NC

NC
0.0 a
17.3 b
19.2 c

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
HSEh1PBE
NC
0.0 a
10.1 b
15.3 c

NC

NC
0.0 a
16.9 b
18.7 c

NC
0.0 a
28.1 b
29.3 c

NC

NC

NC
 
NC

NC
0.0 a
27.6 b
28.2 c

NC

NC
   
TPSSh
NC

NC

NC

NC
0.0 a
9.9 b
12.7 c

NC
0.0 a
20.5 b
22.8 c

NC

NC
0.0 a
13.3 b
15.2 c
 
NC

NC
0.0 a
19.9 b
21.7 c

NC

NC
   
wB97X-D
NC

NC
0.0 a
16.0 b
18.3 c

NC
0.0 a
18.9 b
19.4 c

NC
0.0 a
29.3 b
30.0 c

NC
0.0 a
26.7 b
26.7 c

NC
  0.0 a
29.3 b
29.9 c
0.0 a
29.3 b
30.0 c
0.0 a
28.4 b
28.1 c

NC
0.0 a
29.5 b
29.9 c
   
B97D3   0.0 a
10.3 b
12.6 c
    0.0 a
16.2 b
15.5 c
  0.0 a
27.4 b
26.4 c
  0.0 a
24.6 b
23.4 c
  0.0 a
27.1 b
25.9 c
0.0 a
27.8 b
26.9 c
  0.0 a
26.6 b
25.1 c
  0.0 a
28.1 b
27.0 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
2.9 b
3.1 c
0.0 a
14.1 b
14.8 c
0.0 a
14.1 b
14.8 c
0.0 a
29.2 b
28.9 c
0.0 a
19.9 b
20.4 c
0.0 a
23.7 b
24.1 c

  b
0.0 a
25.6 b
25.1 c
0.0 a
28.4 b
28.2 c
0.0 a
23.8 b
21.1 c
  0.0 a
28.0 b
26.7 c
0.0 a
26.2 b
25.3 c

NC

NC

NC
   
MP2=FULL
NC

NC

NC

NC
0.0 a
19.7 b
20.6 c

NC

NC
0.0 a
25.8 b
24.8 c
0.0 a
28.5 b
28.2 c

NC
 
NC

NC

NC

NC

NC
   
MP3         0.0 a
20.7 b
24.7 c
 
  b
       
NC

NC

NC
       
MP3=FULL  
NC

NC

NC
0.0 a
20.4 b
24.2 c

NC
0.0 a
26.8 b
29.6 c

NC

NC

NC
 
NC

NC

NC

NC
     
MP4  
NC
   
NC
     
NC
   
NC

NC
 
NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
 
NC
     
B2PLYP
NC

NC

NC

NC
0.0 a
15.8 b
18.4 c

NC

NC

NC

NC

NC
 
NC

NC
0.0 a
26.3 b
27.3 c

NC
     
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
Configuration interaction CID  
NC

NC

NC

NC
   
NC
                   
CISD  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD  
NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC
 
NC
     
QCISD(T)        
NC
   
NC
     
NC

NC
         
QCISD(T)=FULL        
NC
 
NC
                     
Coupled Cluster CCD    
NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC
     
CCSD        
NC
       
NC
 
NC

NC
 
NC
     
CCSD=FULL        
NC
       
NC
 
NC

NC
 
NC
     
CCSD(T)        
NC

NC
 
NC
     
NC

NC
         
CCSD(T)=FULL        
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 aug-cc-pVDZ aug-cc-pVTZ 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 0.0 a
27.5 b
35.6 c
0.0 a
16.6 b
26.2 c
0.0 a
31.7 b
37.8 c
0.0 a
20.4 b
29.4 c
0.0 a
32.2 b
38.3 c
0.0 a
32.5 b
38.5 c
    0.0 a
25.3 b
35.3 c
density functional B1B95 0.0 a
28.2 c
0.0 a
20.1 c
             
B3LYP 0.0 a
24.1 b
27.3 c
0.0 a
17.5 b
18.9 c
0.0 a
26.8 b
28.9 c
0.0 a
20.6 b
22.2 c
0.0 a
27.2 b
29.3 c
0.0 a
27.2 b
29.4 c
    0.0 a
26.1 b
29.6 c
PBEPBE                 0.0 a
28.0 b
27.9 c
wB97X-D
NC

NC

NC

NC

NC

NC
     
Moller Plesset perturbation MP2 0.0 a
31.7 b
30.2 c
0.0 a
23.4 b
21.8 c
0.0 a
33.4 b
30.2 c
0.0 a
26.1 b
23.1 c
0.0 a
34.5 b
30.9 c
0.0 a
34.7 b
31.0 c
    0.0 a
30.3 b
27.9 c

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
29.1 c
0.0 a
27.9 c
  0.0 a
27.9 c
MP2FC// B3LYP/6-31G* 0.0 a
25.1 c
     
MP2FC// MP2FC/6-31G*     0.0 a
29.4 c
 
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.