return to home page

IV.A.4. (XIV.F.)

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
266.0 b
38.7 c
PM3 0.0 a
6.0 b
42.5 c
PM6 0.0 a
22.8 b
57.6 c
MNDOd 0.0 a
36.8 c
composite G1 0.0 a
-263.1 b
-232.5 c
G2MP2 0.0 a
-263.7 b
-231.4 c
G2 0.0 a
-263.4 b
-231.0 c
G3 0.0 a
-263.3 b
-228.9 c
G3B3 0.0 a
20.2 b
-231.1 c
G3MP2 0.0 a
-263.7 b
-228.1 c
G4 0.0 a
20.0 b
54.0 c
CBS-Q 0.0 a
19.6 b
53.9 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
11.0 b
-1.8 c
0.0 a
16.5 b
30.5 c
0.0 a
16.5 b
30.5 c
0.0 a
16.4 b
48.8 c
  0.0 a
15.1 b
41.9 c
  0.0 a
14.5 b
29.5 c
0.0 a
15.0 b
44.0 c
0.0 a
14.6 b
39.2 c
0.0 a
41.5 c
0.0 a
14.9 b
42.2 c
0.0 a
14.2 b
41.7 c
0.0 a
14.3 b
49.2 c
0.0 a
13.9 b
42.5 c
0.0 a
14.2 b
41.7 c
density functional LSDA 0.0 a
15.0 b
-12.2 c
0.0 a
32.3 c
0.0 a
24.6 b
32.3 c
0.0 a
23.9 b
45.6 c
0.0 a
31.8 c
0.0 a
22.1 b
43.0 c
0.0 a
21.7 b
52.6 c
0.0 a
22.1 b
37.9 c
0.0 a
22.7 b
52.2 c
0.0 a
21.4 b
41.2 c
  0.0 a
22.5 b
44.8 c
0.0 a
21.1 b
51.3 c
0.0 a
20.4 b
56.5 c
  0.0 a
21.1 b
51.3 c
BLYP 0.0 a
12.5 b
-18.8 c
0.0 a
19.6 b
15.8 c
0.0 a
19.6 b
15.8 c
0.0 a
18.8 b
30.2 c
0.0 a
17.0 b
0.0 a
17.2 b
31.0 c
0.0 a
16.3 b
40.5 c
0.0 a
17.1 b
25.7 c
0.0 a
17.6 b
38.8 c
0.0 a
16.5 b
29.6 c
  0.0 a
17.8 b
33.4 c
0.0 a
16.0 b
38.4 c
0.0 a
45.8 c
  0.0 a
16.0 b
38.4 c
B1B95 0.0 a
11.8 b
0.0 a
20.1 b
0.0 a
20.1 b
0.0 a
18.9 b
0.0 a
13.2 b
0.0 a
17.2 b
0.0 a
16.5 b
0.0 a
17.1 b
0.0 a
17.6 b
0.0 a
16.4 b
  0.0 a
17.3 b
0.0 a
11.7 b
0.0 a   0.0 a
11.7 b
B3LYP 0.0 a
12.2 b
-12.9 c
0.0 a
19.4 b
22.6 c
0.0 a
19.4 b
22.6 c
0.0 a
18.6 b
37.6 c
0.0 a
16.8 b
0.0 a
17.1 b
36.2 c
0.0 a
16.3 b
44.1 c
0.0 a
16.8 b
29.1 c
0.0 a
17.3 b
42.9 c
0.0 a
16.3 b
34.5 c
0.0 a
43.4 c
0.0 a
17.4 b
0.0 a
15.9 b
42.0 c
0.0 a
15.2 b
0.0 a
15.4 b
0.0 a
15.9 b
42.0 c
B3LYPultrafine         0.0 a
16.9 b
                     
B3PW91 0.0 a
11.8 b
-8.6 c
0.0 a
19.1 b
30.6 c
0.0 a
19.1 b
30.6 c
0.0 a
18.3 b
43.6 c
0.0 a
16.5 b
0.0 a
16.7 b
41.8 c
0.0 a
16.0 b
48.4 c
0.0 a
16.3 b
33.3 c
0.0 a
16.9 b
47.5 c
0.0 a
15.9 b
39.9 c
  0.0 a
16.8 b
42.8 c
0.0 a
15.5 b
46.2 c
0.0 a
52.1 c
  0.0 a
15.5 b
46.2 c
mPW1PW91 0.0 a
12.0 b
-6.7 c
0.0 a
15.2 b
32.6 c
0.0 a
19.5 b
32.5 c
0.0 a
18.6 b
45.7 c
0.0 a
31.7 c
0.0 a
13.0 b
43.4 c
0.0 a
12.5 b
49.9 c
0.0 a
12.7 b
34.2 c
0.0 a
17.3 b
48.7 c
0.0 a
16.2 b
41.4 c
  0.0 a
13.0 b
44.1 c
0.0 a
11.9 b
47.4 c
0.0 a
53.4 c
  0.0 a
11.9 b
47.4 c
PBEPBE 0.0 a
12.8 b
-12.9 c
0.0 a
20.7 b
25.9 c
0.0 a
20.7 b
25.8 c
0.0 a
19.8 b
39.2 c
0.0 a
17.8 b
27.9 c
0.0 a
18.0 b
39.2 c
0.0 a
17.4 b
47.9 c
0.0 a
18.0 b
32.1 c
0.0 a
18.5 b
46.1 c
0.0 a
17.2 b
37.7 c
0.0 a
47.4 c
0.0 a
18.5 b
40.7 c
0.0 a
17.0 b
45.5 c
0.0 a
51.8 c
0.0 a
149.6 b
48.5 c
0.0 a
17.0 b
45.5 c
PBEPBEultrafine         0.0 a
17.8 b
                     
Moller Plesset perturbation MP2 0.0 a
11.8 b
-4.1 c
0.0 a
20.8 b
33.0 c
0.0 a
20.8 b
33.0 c
0.0 a
21.2 b
53.3 c
  0.0 a
20.3 b
50.1 c
  0.0 a
21.4 b
43.5 c
0.0 a
20.3 b
59.6 c
0.0 a
20.6 b
50.9 c
  0.0 a
19.6 b
54.0 c
  0.0 a
19.4 b
63.1 c
 
  c
MP2=FULL
NC
0.0 a
20.8 b
33.1 c

NC

NC
  0.0 a
20.5 b
50.1 c
0.0 a
20.7 b
56.5 c
0.0 a
21.5 b
44.1 c
0.0 a
20.4 b
60.1 c

NC
  0.0 a
19.7 b
54.0 c
     
NC
MP3         0.0 a
19.3 b
41.5 c
                     
MP4   0.0 a 0.0 a  
  b
                     
Configuration interaction CID  
NC
    0.0 a
18.3 b
   
NC
               
CISD         0.0 a
18.5 b
   
NC
               
Quadratic configuration interaction QCISD
NC
0.0 a
19.3 b
30.0 c

NC

NC
0.0 a
19.5 b
38.3 c
0.0 a
18.7 b

NC

NC
NC

NC

NC
  0.0 a
18.1 b

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

NC

NC

NC
0.0 a
18.9 b

NC

NC

NC

NC

NC
 
NC
       
CCSD(T)        
NC
     
NC
             

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
14.5 b
49.1 c
0.0 a
13.3 b
29.8 c
0.0 a
15.8 b
51.1 c
0.0 a
14.6 b
33.0 c
0.0 a
15.0 b
52.2 c
0.0 a
15.0 b
52.5 c
density functional B1B95 0.0 a 0.0 a        
B3LYP 0.0 a
15.2 b
41.6 c
0.0 a
14.2 b
29.4 c
0.0 a
17.6 b
41.5 c
0.0 a
16.5 b
31.3 c
0.0 a
17.6 b
44.5 c
0.0 a
17.6 b
44.4 c
Moller Plesset perturbation MP2 0.0 a
18.5 b
55.2 c
0.0 a
18.5 b
43.4 c
0.0 a
21.7 b
57.7 c
0.0 a
22.2 b
48.2 c
0.0 a
20.0 b
57.9 c
0.0 a
20.1 b
58.2 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
-2244.7 c
0.0 a
-228.5 c
0.0 a
-222.3 c
0.0 a
-226.7 c
0.0 a
-222.3 c
MP2FC// B3LYP/6-31G* 0.0 a
-229.6 c
0.0 a
-1875.8 c
0.0 a
-2272.7 c
0.0 a
-1951.5 c
0.0 a
-2272.7 c
MP2FC// MP2FC/6-31G*   0.0 a
-529.3 c
0.0 a
-527.5 c
0.0 a
-520.4 c
0.0 a
-527.5 c
MP4// HF/6-31G* 0.0 a
-231.4 c
0.0 a
-233.5 c
0.0 a
-231.1 c
  0.0 a
-231.1 c
MP4// B3LYP/6-31G*   0.0 a
-236.9 c
0.0 a
-233.9 c
  0.0 a
-233.9 c
MP4// MP2/6-31G*     0.0 a
-531.9 c
  0.0 a
-531.9 c
Coupled Cluster CCSD// HF/6-31G*   0.0 a
-233.3 c
     
CCSD(T)// HF/6-31G*   0.0 a
-233.1 c
     
CCSD// B3LYP/6-31G* 0.0 a
-234.9 c
0.0 a
-236.5 c
     
CCSD(T)// B3LYP/6-31G* 0.0 a
-234.1 c
0.0 a
-2059.3 c
     
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
 
NC
NC
CCSD// MP2FC/6-31G*       0.0 a
-525.8 c
 
CCSD(T)// MP2FC/6-31G*       0.0 a
-525.2 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.