return to home page

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

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

Isomers of C3H6S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CSCH3 4756052 Thioacetone   sketch of Thioacetone
b C3H6S 1072431 Thiirane, methyl- 0.0 sketch of Thiirane, methyl-
c C3H6S 287274 Thietane 15.0 sketch of Thietane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
-74.4 c
PM3
0.0 b
-55.1 c
PM6
0.0 b
-38.2 c
MNDOd
0.0 b
-74.7 c
composite G1 -491.3 a
0.0 b
30.3 c
G2MP2 -491.1 a
0.0 b
31.6 c
G2 -491.5 a
0.0 b
31.5 c
G3 -492.2 a
0.0 b
31.9 c
G3B3 -21.6 a
0.0 b
24.7 c
G3MP2
0.0 b
31.6 c
G4
0.0 b
24.8 c
CBS-Q -20.1 a
0.0 b
23.8 c
molecular mechanics MM3
59.4 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
hartree fock HF
0.0 b
-56.9 c

0.0 b
3.4 c

0.0 b
0.5 c

0.0 b
14.5 c
 
0.0 b
15.5 c
 
0.0 b
16.0 c

0.0 b
17.4 c

0.0 b
15.2 c

0.0 b
16.6 c

0.0 b
19.1 c

0.0 b
17.2 c

0.0 b
16.1 c

0.0 b
16.2 c
density functional LSDA
0.0 b
-42.5 c

0.0 b
-0.5 c

0.0 b
3.4 c

0.0 b
10.5 c

0.0 b
15.7 c

0.0 b
16.3 c

0.0 b
17.4 c

0.0 b
17.0 c

0.0 b
18.3 c

0.0 b
16.4 c
 
0.0 b
16.1 c

0.0 b
18.5 c

0.0 b
16.1 c
 
BLYP
0.0 b
-37.6 c

0.0 b
5.5 c

0.0 b
7.3 c

0.0 b
18.0 c

0.0 b
22.0 c

0.0 b
22.4 c

0.0 b
23.6 c

0.0 b
23.1 c

0.0 b

0.0 b
22.5 c
 
0.0 b
22.2 c

0.0 b
24.8 c

0.0 b
22.0 c
 
B1B95
0.0 b
-38.0 c

0.0 b
2.5 c

0.0 b
5.9 c

0.0 b
14.0 c

0.0 b
19.8 c

0.0 b
21.0 c

0.0 b
21.8 c

0.0 b
21.6 c

0.0 b
22.9 c

0.0 b
21.1 c
 
0.0 b
22.2 c

0.0 b
22.0 c

0.0 b
20.5 c
 
B3LYP
0.0 b
-42.7 c

0.0 b
3.5 c

0.0 b
5.1 c

0.0 b
15.4 c

0.0 b
19.4 c

0.0 b
19.9 c

0.0 b
21.0 c

0.0 b
20.9 c

0.0 b
22.0 c

0.0 b
20.2 c

0.0 b
22.4 c

0.0 b
20.6 c

0.0 b
22.6 c

0.0 b
20.1 c

0.0 b
22.1 c
B3LYPultrafine        
0.0 b
18.7 c
                   
B3PW91
0.0 b
-42.1 c

0.0 b
0.7 c

0.0 b
3.7 c

0.0 b
12.7 c

0.0 b
18.1 c

0.0 b
18.7 c

0.0 b
19.5 c

0.0 b
19.3 c

0.0 b
20.5 c

0.0 b
18.5 c
 
0.0 b
19.6 c

0.0 b
20.5 c

0.0 b
18.4 c
 
mPW1PW91
0.0 b
-44.0 c

0.0 b
-0.4 c

0.0 b
1.6 c

0.0 b
11.4 c

0.0 b
16.9 c

0.0 b
17.6 c

0.0 b
18.5 c

0.0 b
18.2 c

0.0 b
19.5 c

0.0 b
17.3 c
 
0.0 b
18.7 c

0.0 b
19.3 c

0.0 b
17.3 c
 
PBEPBE
0.0 b
-37.4 c

0.0 b
1.6 c

0.0 b
4.8 c

0.0 b
14.3 c

0.0 b
19.7 c

0.0 b
20.4 c

0.0 b
21.3 c

0.0 b
20.9 c

0.0 b
22.5 c

0.0 b
20.3 c

0.0 b
22.6 c
 
0.0 b
21.9 c

0.0 b
19.9 c

0.0 b
21.9 c
PBEPBEultrafine        
0.0 b
                   
Moller Plesset perturbation MP2
0.0 b
-36.3 c

0.0 b
12.7 c

0.0 b
12.2 c

0.0 b
22.8 c
 
0.0 b
24.5 c
 
0.0 b

0.0 b
24.4 c

0.0 b
24.0 c
 
0.0 b
25.4 c
 
0.0 b
24.9 c
 
MP2=FULL  
0.0 b
12.7 c
     
0.0 b
25.0 c

0.0 b
27.0 c

0.0 b
25.9 c

0.0 b
24.8 c
   
0.0 b
25.9 c
     
MP3        
0.0 b
18.1 c
                   
MP4        
NC
                   
Configuration interaction CID        
0.0 b
16.0 c
                   
CISD        
  c
                   
Quadratic configuration interaction QCISD  
0.0 b
4.9 c
   
0.0 b
17.7 c

NC

NC

  c

NC
           
Coupled Cluster CCD        
0.0 b
16.4 c
                   

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
0.0 b
7.5 c

0.0 b
8.3 c

0.0 b
9.1 c

0.0 b
10.1 c

0.0 b
6.4 c

0.0 b
8.0 c
density functional B1B95
0.0 b
8.2 c

0.0 b
13.0 c
       
B3LYP
0.0 b
9.4 c

0.0 b
13.2 c

0.0 b
11.1 c

0.0 b
15.0 c

0.0 b
8.2 c

0.0 b
8.7 c
Moller Plesset perturbation MP2
0.0 b
17.4 c

0.0 b
20.9 c

0.0 b
20.1 c

0.0 b
23.0 c

0.0 b
14.6 c

0.0 b
18.8 c

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
28.8 c

0.0 b
34.9 c

0.0 b
34.9 c

0.0 b
31.1 c
MP2FC// B3LYP/6-31G*
NC

0.0 b
26.5 c

0.0 b
26.6 c

0.0 b
25.4 c
MP2FC// MP2FC/6-31G*
NC

0.0 b
28.1 c

0.0 b
28.5 c

0.0 b
27.1 c
MP4// HF/6-31G*
0.0 b
31.7 c

0.0 b
27.1 c

0.0 b
30.1 c
 
MP4// B3LYP/6-31G*  
0.0 b
21.6 c

0.0 b
21.9 c
 
MP4// MP2/6-31G*
NC
 
0.0 b
24.3 c
 
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
26.4 c

0.0 b
25.6 c
 
CCSD(T)// HF/6-31G*  
0.0 b
27.9 c

0.0 b
27.4 c
 
CCSD// B3LYP/6-31G*
NC

0.0 b
17.9 c
   
CCSD(T)// B3LYP/6-31G*
NC

0.0 b
19.5 c
   
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
19.1 c
 
CCSD// MP2FC/6-31G*
NC
 
NC

0.0 b
18.4 c
CCSD(T)// MP2FC/6-31G*
NC
 
NC

0.0 b
19.9 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 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.