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

Isomers of C3H8O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHOHCH3 67630 Isopropyl alcohol 0.0 sketch of Isopropyl alcohol
b C3H7OH 71238 1-Propanol 17.5 sketch of 1-Propanol
c CH3OC2H5 540670 Ethane, methoxy- 56.2 sketch of Ethane, methoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
566.9 b
PM3 0.0 a
289.0 b
PM6
7.9 b
MNDOd 0.0 a
36.8 c
composite G1 0.0 a
326.4 b
51.9 c
G2MP2 0.0 a
326.3 b
52.9 c
G2 0.0 a
326.5 b
53.3 c
G3 0.0 a
326.6 b
55.5 c
G3B3 0.0 a
305.9 b
54.9 c
G3MP2 0.0 a
326.8 b
56.2 c
G4 0.0 a
NC
54.0 c
CBS-Q 0.0 a
628.2 b
357.1 c
molecular mechanics MM3 0.0 a
54.6 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
-1.8 c
0.0 a
30.5 c
0.0 a
30.5 c
0.0 a
48.8 c
0.0 a
29.4 c
0.0 a
41.9 c
0.0 a
45.1 c
0.0 a
29.5 c
0.0 a
44.0 c
0.0 a
39.2 c
0.0 a 0.0 a
43.4 c
0.0 a
42.2 c
0.0 a
41.7 c
0.0 a
49.3 c
0.0 a
42.6 c
0.0 a
14.2 b
41.7 c
0.0 a
42.5 c
density functional LSDA
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC

NC
 
BLYP 0.0 a
-19.0 c
0.0 a
15.7 c
0.0 a
15.7 c
0.0 a
30.1 c
0.0 a
20.1 c
0.0 a
30.9 c
0.0 a
40.4 c
0.0 a
25.5 c
0.0 a
38.7 c
0.0 a
29.6 c
 
NC
0.0 a
33.2 c
0.0 a
38.3 c
0.0 a   0.0 a
15.9 b
38.3 c
 
B1B95 0.0 a
-11.3 c
0.0 a
33.7 c
0.0 a
33.6 c
0.0 a
50.2 c
0.0 a
30.0 c
0.0 a
72.5 c
0.0 a
52.6 c
0.0 a
37.6 c
0.0 a
51.8 c
0.0 a
43.0 c
 
NC
0.0 a
45.9 c
0.0 a
45.8 c
0.0 a
52.6 c
0.0 a
47.7 c
0.0 a
11.7 b
 
B3LYP 0.0 a
-13.0 c
0.0 a
22.5 c
0.0 a
22.5 c
0.0 a
37.5 c
0.0 a
24.8 c
0.0 a
36.0 c
0.0 a
44.0 c
0.0 a
29.0 c
0.0 a
42.8 c
0.0 a
34.4 c
0.0 a 0.0 a
44.5 c
0.0 a
38.0 c
0.0 a
41.9 c
0.0 a
48.9 c
0.0 a
44.3 c
0.0 a
15.9 b
41.9 c
 
B3LYPultrafine  
NC
    0.0 a
24.8 c

NC

NC

NC
     
NC

NC

NC

NC
0.0 a
44.3 c
   
B3PW91 0.0 a
-8.7 c
0.0 a
30.5 c
0.0 a
30.5 c
0.0 a
43.5 c
0.0 a
30.2 c
0.0 a
41.7 c
0.0 a
48.3 c
0.0 a
33.2 c
0.0 a
47.5 c
0.0 a
39.8 c
 
NC
0.0 a
42.7 c
0.0 a
46.1 c
0.0 a 0.0 a
48.1 c
0.0 a
15.4 b
46.1 c
 
mPW1PW91 0.0 a
-6.8 c
0.0 a
28.3 c
0.0 a
32.5 c
0.0 a
45.6 c
0.0 a
27.5 c
0.0 a
39.2 c
0.0 a
45.9 c
0.0 a
30.1 c
0.0 a
48.6 c
0.0 a
41.3 c
 
NC
0.0 a
39.8 c
0.0 a
43.4 c
0.0 a
53.3 c

NC
0.0 a
11.9 b
47.4 c
 
M06-2X
NC

NC
0.0 a
29.6 c

NC
0.0 a
30.6 c

NC

NC

NC

NC
0.0 a
40.3 c
 
NC

NC
0.0 a
46.4 c

NC
0.0 a
48.3 c
   
PBEPBE 0.0 a
-13.0 c
0.0 a
25.8 c
0.0 a
25.8 c
0.0 a
39.1 c
0.0 a
27.8 c
0.0 a
39.1 c
0.0 a
47.8 c
0.0 a
32.0 c
0.0 a
46.0 c
0.0 a
37.6 c
 
NC
0.0 a
40.5 c
0.0 a
45.4 c
0.0 a
51.7 c
0.0 a
48.4 c
0.0 a
16.9 b
45.4 c
 
PBEPBEultrafine  
NC
    0.0 a
27.8 c

NC

NC

NC
     
NC

NC

NC

NC

NC
   
PBE1PBE
NC

NC

NC

NC
0.0 a
32.5 c

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
HSEh1PBE
NC
0.0 a
NC

NC
0.0 a
32.2 c

NC
0.0 a
50.6 c

NC

NC

NC
 
NC

NC
0.0 a
NC

NC
   
TPSSh  
NC

NC

NC
0.0 a
19.6 c

NC
0.0 a
37.1 c

NC
  0.0 a  
NC

NC
0.0 a
34.5 c

NC

NC
   
wB97X-D     0.0 a
35.7 c
  0.0 a
33.8 c
  0.0 a
51.7 c
  0.0 a
50.4 c
    0.0 a
51.5 c
0.0 a
51.8 c
0.0 a
48.7 c
  0.0 a
50.7 c
   
B97D3   0.0 a
27.2 c
    0.0 a
28.1 c
  0.0 a
47.0 c
  0.0 a
45.7 c
  0.0 a
46.3 c
0.0 a
47.6 c
  0.0 a
44.5 c
  0.0 a
47.1 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
-4.2 c
0.0 a
33.0 c
0.0 a
33.0 c
0.0 a
53.2 c
0.0 a 0.0 a
50.1 c

  c
0.0 a 0.0 a
59.6 c
0.0 a
50.8 c
  0.0 a
56.7 c
0.0 a
54.0 c
0.0 a
56.3 c
0.0 a
63.0 c
0.0 a
  c
 
MP2=FULL
NC
0.0 a
33.1 c

NC

NC
0.0 a
41.1 c
0.0 a
50.0 c
0.0 a
56.4 c
0.0 a
44.0 c
0.0 a
60.1 c
0.0 a  
NC
0.0 a
53.9 c
0.0 a
57.4 c

NC
0.0 a
NC
 
MP3         0.0 a
19.3 b
41.4 c
  0.0 a
18.5 b
20.7 c
       
NC

NC

NC
       
MP3=FULL         0.0 a
19.5 b
41.3 c
  0.0 a
54.0 c
       
NC

NC

NC
       
MP4   0.0 a
28.8 c
0.0 a  
  b
  c
     
NC
   
NC

NC

NC

NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
 
NC
     
B2PLYP
NC

NC

NC

NC
0.0 a
30.5 c

NC

NC

NC

NC
0.0 a
40.2 c
 
NC

NC
0.0 a
46.8 c

NC
0.0 a
49.1 c
   
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
Configuration interaction CID  
NC

NC

NC
0.0 a
37.4 c
   
NC
                   
CISD  
NC

NC

NC
0.0 a
36.7 c
   
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
0.0 a
29.9 c

NC

NC
0.0 a 0.0 a
45.7 c

NC

NC

NC
0.0 a
46.3 c
 
NC
0.0 a
48.2 c
0.0 a
51.0 c

NC
 
NC
 
QCISD(T)        
NC
     
NC
   
NC

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

NC

NC

NC
0.0 a
NC

NC

NC

NC

NC
 
NC

NC

NC

NC
     
CCSD         0.0 a
38.8 c
        0.0 a
46.8 c
 
NC

NC

  c

NC
     
CCSD=FULL         0.0 a
38.7 c
        0.0 a
49.8 c
 
NC

NC
 
NC
     
CCSD(T)        
NC
NC
           
NC

NC
 
NC
     
CCSD(T)=FULL        
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

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
49.1 c
0.0 a
29.8 c
0.0 a
51.1 c
0.0 a
33.0 c
0.0 a
52.2 c
0.0 a
52.5 c
    0.0 a
42.9 c
density functional B1B95 0.0 a 0.0 a              
B3LYP 0.0 a
41.5 c
0.0 a
29.3 c
0.0 a
41.4 c
0.0 a
31.2 c
0.0 a
44.4 c
0.0 a
44.3 c
    0.0 a
43.9 c
PBEPBE                 0.0 a
47.5 c
Moller Plesset perturbation MP2 0.0 a
55.1 c
0.0 a
43.4 c
0.0 a
57.6 c
0.0 a
48.1 c
0.0 a
57.8 c
0.0 a
58.1 c
    0.0 a
57.6 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 a
-1960.4 c
0.0 a
55.9 c
0.0 a
62.0 c
0.0 a 0.0 a
62.0 c
MP2FC// B3LYP/6-31G* 0.0 a
56.4 c
0.0 a
-1589.8 c
0.0 a
-1986.8 c
0.0 a
-1665.5 c
0.0 a
-1986.8 c
MP2FC// MP2FC/6-31G*   0.0 a
-238.0 c
0.0 a
-236.1 c
0.0 a
-229.0 c
0.0 a
-236.1 c
MP4// HF/6-31G* 0.0 a
52.9 c
0.0 a
50.9 c
0.0 a
53.3 c
  0.0 a
53.3 c
MP4// B3LYP/6-31G*   0.0 a
49.1 c
0.0 a
52.1 c
  0.0 a
52.1 c
MP4// MP2/6-31G*     0.0 a
-240.5 c
  0.0 a
-240.5 c
Coupled Cluster CCSD// HF/6-31G*   0.0 a
51.1 c
     
CCSD(T)// HF/6-31G*   0.0 a
51.2 c
     
CCSD// B3LYP/6-31G* 0.0 a
51.1 c
0.0 a
49.5 c
     
CCSD(T)// B3LYP/6-31G* 0.0 a
51.9 c
0.0 a
-1773.4 c
     
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
 
NC
NC
CCSD// MP2FC/6-31G*       0.0 a
-234.4 c
 
CCSD(T)// MP2FC/6-31G*       0.0 a
-233.9 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.