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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 202.1 a
0.0 b
-60.6 c
PM6 24.0 a
MNDOd
0.0 b
-74.7 c
composite G1 -21.0 a
0.0 b
23.4 c
G2MP2 -20.8 a
0.0 b
24.8 c
G2 -21.4 a
0.0 b
24.8 c
G3 -21.9 a
0.0 b
25.1 c
G3B3 -21.6 a
0.0 b
24.7 c
G3MP2
0.0 b
24.8 c
G4
0.0 b
24.8 c
CBS-Q 213.7 a
0.0 b
20.4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 34.6 a
0.0 b
-56.9 c
-36.7 a
0.0 b
3.4 c
-41.6 a
0.0 b
0.5 c
-40.2 a
0.0 b
14.5 c
-24.2 a
0.0 b
-24.3 a
0.0 b
15.5 c
  a
  c
-26.0 a
0.0 b
16.0 c
-25.3 a
0.0 b
17.4 c
-22.8 a
0.0 b
15.2 c

0.0 b
16.6 c
-22.1 a
0.0 b
14.4 c
-25.4 a
0.0 b
19.1 c
-22.5 a
0.0 b
17.2 c
-25.9 a
0.0 b
16.1 c
-23.1 a
0.0 b
16.2 c

NC
-23.2 a
0.0 b
16.2 c
density functional LSDA 31.6 a
0.0 b

0.0 b
-18.5 a
0.0 b
-23.9 a
0.0 b
-3.4 a
0.0 b
-3.6 a
0.0 b
-4.1 a
0.0 b

0.0 b
-5.7 a
0.0 b
-0.3 a
0.0 b
    -3.2 a
0.0 b
-0.9 a
0.0 b
-2.7 a
0.0 b
NC    
BLYP 6.5 a
0.0 b
-37.7 c
-36.1 a
0.0 b
5.4 c
-40.5 a
0.0 b
7.3 c
-38.7 a
0.0 b
17.9 c
-28.3 a
0.0 b
21.4 c
-28.2 a
0.0 b
22.3 c
-29.0 a
0.0 b
23.5 c
-30.9 a
0.0 b
23.0 c
-30.2 a
0.0 b
-26.7 a
0.0 b
22.4 c
  NC -27.8 a
0.0 b
22.1 c
-26.5 a
0.0 b
24.7 c

0.0 b
21.9 c
     
B1B95 20.1 a
0.0 b
-38.1 c
  -19.7 a
0.0 b
5.9 c
-19.4 a
0.0 b
14.0 c
-3.4 a
0.0 b
19.8 c
19.1 a
0.0 b
21.0 c
-2.8 a
0.0 b
21.8 c
-3.3 a
0.0 b
21.5 c
-2.8 a
0.0 b
22.8 c
0.6 a
0.0 b
21.1 c
  NC -3.1 a
0.0 b
22.2 c
0.2 a
0.0 b
22.0 c
-2.8 a
0.0 b
20.5 c
-0.0 a
0.0 b
22.0 c
   
B3LYP 15.9 a
0.0 b
-42.8 c
-33.4 a
0.0 b
3.4 c
-36.3 a
0.0 b
5.0 c
-35.7 a
0.0 b
15.3 c
-22.4 a
0.0 b
19.3 c
-22.4 a
0.0 b
19.9 c
-23.1 a
0.0 b
21.0 c
-25.0 a
0.0 b
20.8 c
-24.3 a
0.0 b
21.9 c
-20.8 a
0.0 b
20.1 c

0.0 b
22.3 c
-22.6 a
0.0 b
20.3 c
-22.3 a
0.0 b
20.5 c
-20.7 a
0.0 b
22.5 c
-22.1 a
0.0 b
20.0 c
-20.9 a
0.0 b
22.0 c

NC
 
B3LYPultrafine         -22.4 a
0.0 b
18.6 c
 
NC
          NC NC
NC
NC -20.9 a
0.0 b
22.1 c
   
B3PW91 23.5 a
0.0 b
-42.1 c
-25.9 a
0.0 b
0.7 c
-25.5 a
0.0 b
3.7 c
-27.4 a
0.0 b
12.7 c
-9.9 a
0.0 b
18.0 c
-10.1 a
0.0 b
18.7 c
-10.4 a
0.0 b
19.5 c
-12.1 a
0.0 b
19.2 c
-11.6 a
0.0 b
20.5 c
-7.4 a
0.0 b
18.4 c
  NC -10.4 a
0.0 b
19.6 c
-7.5 a
0.0 b
20.4 c

0.0 b
18.3 c

0.0 b
19.9 c
   
mPW1PW91 27.0 a
0.0 b
-44.0 c
-28.4 a
0.0 b
-0.4 c
-23.2 a
0.0 b
1.7 c
-25.6 a
0.0 b
11.5 c
-11.4 a
0.0 b
16.8 c
-11.6 a
0.0 b
17.6 c
-11.9 a
0.0 b
18.4 c
-13.5 a
0.0 b
18.2 c
-9.0 a
0.0 b
19.5 c
-4.6 a
0.0 b
17.3 c
  NC -12.1 a
0.0 b
18.7 c
-8.9 a
0.0 b
19.3 c
-7.1 a
0.0 b
17.3 c
NC    
M06-2X NC NC -17.2 a
0.0 b
11.1 c
NC -2.9 a
0.0 b
25.9 c
NC NC NC NC 0.6 a
0.0 b
26.7 c
  NC NC 0.8 a
0.0 b
27.7 c
NC 0.4 a
0.0 b
27.6 c
   
PBEPBE 18.8 a
0.0 b
-37.5 c
-26.6 a
0.0 b
1.6 c
-26.0 a
0.0 b
4.7 c
-28.5 a
0.0 b
14.2 c
-11.8 a
0.0 b
19.6 c
-12.0 a
0.0 b
20.3 c
-12.5 a
0.0 b
21.3 c
-14.0 a
0.0 b
20.8 c
-13.6 a
0.0 b
22.4 c
-8.6 a
0.0 b
20.3 c
  NC NC -8.7 a
0.0 b
21.8 c
-10.6 a
0.0 b
19.9 c
-8.8 a
0.0 b
21.8 c
   
PBEPBEultrafine         -11.9 a
0.0 b
19.6 c
              NC NC NC NC    
PBE1PBE NC   NC NC -5.3 a
0.0 b
17.1 c
NC NC NC NC NC   NC NC NC NC NC    
HSEh1PBE NC -24.7 a
0.0 b
0.6 c
NC NC -7.0 a
0.0 b
18.3 c
NC
0.0 b
20.0 c
NC NC NC   NC NC -4.2 a
0.0 b
20.9 c
NC NC    
TPSSh         -6.4 a
0.0 b
19.7 c
  -6.7 a
0.0 b
21.1 c
    -3.5 a
0.0 b
20.7 c
      -3.7 a
0.0 b
21.9 c
       
wB97X-D     -26.4 a
0.0 b
0.7 c
 
0.0 b
14.5 c
 
0.0 b
16.2 c
 
0.0 b
17.3 c
   
0.0 b
14.9 c

0.0 b
16.2 c

0.0 b
16.6 c
 
0.0 b
16.4 c
   
B97D3   -37.8 a
0.0 b
3.3 c
    -25.1 a
0.0 b
21.9 c
 
0.0 b
23.4 c
  -27.0 a
0.0 b
24.2 c
  -23.1 a
0.0 b
25.7 c
-25.3 a
0.0 b
22.3 c
  -22.6 a
0.0 b
25.1 c
  -22.7 a
0.0 b
25.3 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 -16.4 a
0.0 b
-36.4 c
-41.7 a
0.0 b
12.7 c
-41.8 a
0.0 b
12.2 c
-43.2 a
0.0 b
22.7 c
-14.4 a
0.0 b
23.9 c
-13.4 a
0.0 b
24.4 c
  a -11.6 a
0.0 b
24.6 c
-8.6 a
0.0 b
24.3 c
-3.9 a
0.0 b
23.9 c
 
0.0 b
24.3 c
-13.0 a
0.0 b
25.4 c
-3.1 a
0.0 b
-11.8 a
0.0 b
24.8 c
-3.0 a
0.0 b
24.7 c
   
MP2=FULL NC -41.6 a
0.0 b
12.7 c
NC NC -14.2 a
0.0 b
24.4 c
-13.2 a
0.0 b
24.9 c
-13.8 a
0.0 b
27.0 c
-11.1 a
0.0 b
25.9 c
-8.0 a
0.0 b
24.8 c
-2.7 a
0.0 b
23.2 c
    -12.9 a
0.0 b
25.9 c
1.1 a
0.0 b
27.1 c
NC 0.7 a
0.0 b
23.7 c

NC
 
MP3         -14.2 a
0.0 b
18.1 c
                         
MP3=FULL         -14.1 a
0.0 b
17.4 c
  -13.9 a
0.0 b
18.7 c
                     
MP4   NC     NC
NC
              NC NC NC      
MP4=FULL   NC     NC               NC NC NC      
B2PLYP        
0.0 b
19.7 c
       
0.0 b
20.9 c
     
0.0 b
22.7 c
 
0.0 b
   
Configuration interaction CID   NC NC NC -15.0 a
0.0 b
16.0 c
    NC                    
CISD   NC NC NC   a
  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   -44.4 a
0.0 b
4.9 c
NC NC -23.0 a
0.0 b
16.8 c
NC
NC
NC
NC
  a
  c
NC
NC
-14.6 a
0.0 b
15.6 c
    NC -13.8 a
0.0 b
17.1 c
NC   a    
QCISD(T)         NC               NC NC NC      
Coupled Cluster CCD   NC NC NC -15.6 a
0.0 b
16.4 c
NC NC NC NC NC   NC NC NC NC NC    
CCSD         -20.7 a
0.0 b
16.4 c
       
0.0 b
15.5 c
    NC -12.3 a
0.0 b
16.9 c
NC      
CCSD=FULL         -20.5 a
0.0 b
16.8 c
       
0.0 b
14.5 c
    NC
  c
NC      
CCSD(T)         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 -44.4 a
0.0 b
7.5 c
-20.5 a
0.0 b
8.3 c

0.0 b
9.1 c
-22.8 a
0.0 b
10.1 c

0.0 b
6.4 c

0.0 b
8.0 c
    -23.4 a
0.0 b
15.8 c
density functional B1B95
0.0 b
8.1 c

0.0 b
12.9 c
             
B3LYP -33.8 a
0.0 b
9.3 c
-18.4 a
0.0 b
13.1 c
-32.5 a
0.0 b
11.1 c
-20.6 a
0.0 b
14.9 c

0.0 b
8.1 c

0.0 b
8.6 c
    -21.2 a
0.0 b
21.6 c
PBEPBE                 -8.7 a
0.0 b
21.7 c
Moller Plesset perturbation MP2 -43.2 a
0.0 b
17.4 c
-8.3 a
0.0 b
20.8 c

0.0 b
20.1 c

0.0 b
23.0 c

0.0 b
14.6 c

0.0 b
18.7 c
    -3.4 a
0.0 b
24.9 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
21.9 c

0.0 b
28.1 c

0.0 b
28.1 c

0.0 b
24.3 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
25.1 c

0.0 b
25.5 c

0.0 b
24.1 c
MP4// HF/6-31G*
0.0 b
24.9 c

0.0 b
20.3 c

0.0 b
23.2 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
21.3 c
 
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
19.6 c

0.0 b
18.8 c
 
CCSD(T)// HF/6-31G*  
0.0 b
21.1 c

0.0 b
20.6 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
15.4 c
CCSD(T)// MP2FC/6-31G*
NC
 
NC

0.0 b
16.9 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.