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

Isomers of C4H6S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H6S 1708323 Thiophene, 2,5-dihydro- 0.0 sketch of Thiophene, 2,5-dihydro-
b C4H6S 1120598 Thiophene, 2,3-dihydro- 3.8 sketch of Thiophene, 2,3-dihydro-
c CH2CHSCHCH2 627510 Divinyl sulfide 19.1 sketch of Divinyl sulfide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-1.5 b
332.3 c
PM3 0.0 a
-5.9 b
315.2 c
MNDOd 0.0 a
-2.2 b
97.5 c
composite G1
NC
G2MP2
NC
G2
NC
G3 0.0 a
-2.7 b
276.0 c
G3B3 0.0 a
-1.5 b
258.9 c
G3MP2 0.0 a
-2.8 b
313.9 c
G4 0.0 a
-1.7 b
NC
CBS-Q 0.0 a
-0.7 b
290.1 c
molecular mechanics MM3 0.0 a
15.9 b
75.4 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 0.0 a
-6.3 b
463.8 c
0.0 a
12.2 b
347.4 c
0.0 a
1.2 b
325.8 c
0.0 a
14.9 b
340.1 c
0.0 a
5.7 b
333.9 c
0.0 a
5.9 b
88.1 c
0.0 a
5.0 b
321.9 c
0.0 a
7.1 b
328.1 c
0.0 a
7.4 b
323.7 c
0.0 a
5.7 b
327.0 c
0.0 a
4.6 b
75.0 c
0.0 a
6.0 b
320.2 c
0.0 a
5.8 b
323.9 c
0.0 a
5.7 b
317.3 c

NC
0.0 a
7.0 b
325.8 c
0.0 a
5.7 b
316.9 c

NC
0.0 a
5.6 b
density functional LSDA 0.0 a
-24.2 b
404.7 c
0.0 a
2.4 b
23.6 c
0.0 a
-8.3 b
334.4 c
0.0 a
4.2 b
346.7 c
0.0 a
-4.7 b
336.0 c
0.0 a
-4.6 b
333.7 c
0.0 a
-6.5 b
325.4 c
0.0 a
-5.0 b
329.5 c
0.0 a
-4.8 b
324.0 c
0.0 a
-5.6 b
330.6 c
 
NC
0.0 a
-6.4 b
328.1 c
0.0 a
-6.1 b
318.7 c
  0.0 a
-5.2 b
328.0 c

NC
   
BLYP 0.0 a
-20.8 b
354.8 c
0.0 a
5.9 b
89.7 c
0.0 a
-4.1 b
67.8 c
0.0 a
7.5 b
76.3 c
0.0 a
-0.3 b
285.3 c
0.0 a
-0.3 b
66.6 c
0.0 a
-1.7 b
273.9 c
0.0 a
-0.0 b
62.1 c

  c
0.0 a
-1.3 b
279.7 c
 
NC
0.0 a
-2.2 b
277.5 c
0.0 a
266.8 c
  0.0 a
-1.5 b
276.4 c

NC
   
B1B95 0.0 a
-17.2 b
394.1 c

NC
0.0 a
-5.4 b
324.3 c
0.0 a
7.1 b
337.8 c
0.0 a
-1.3 b
324.9 c
0.0 a
-1.3 b
347.7 c
0.0 a
-2.7 b
316.0 c
0.0 a
-1.1 b
322.0 c
0.0 a
-0.9 b
317.4 c
0.0 a
-1.8 b
320.0 c
 
NC
0.0 a
-2.3 b
318.0 c
0.0 a
-1.9 b
310.2 c
  0.0 a
1.1 b
319.4 c
0.0 a
309.9 c
   
B3LYP 0.0 a
-16.8 b
388.7 c
0.0 a
7.2 b
329.3 c
0.0 a
-3.2 b
79.8 c
0.0 a
9.1 b
90.5 c
0.0 a
0.8 b
308.3 c
0.0 a
0.8 b
305.9 c
0.0 a
-0.5 b
296.7 c
0.0 a
1.2 b
301.1 c
0.0 a
1.3 b
296.6 c
0.0 a
-0.0 b
300.7 c
0.0 a
-1.4 b
63.4 c
0.0 a
0.1 b
290.7 c
0.0 a
-0.6 b
298.7 c
0.0 a
-0.4 b
288.4 c

NC
0.0 a
0.1 b
297.8 c
0.0 a
-0.2 b
287.8 c

NC
 
B3LYPultrafine  
NC
    0.0 a
0.8 b
308.4 c

NC
0.0 a
-0.4 b
72.2 c

NC
     
NC

NC
0.0 a
-0.4 b
288.6 c
 
NC
0.0 a
-0.2 b
288.3 c
   
B3PW91 0.0 a
-17.5 b
401.5 c
0.0 a
5.9 b
344.9 c
0.0 a
-4.6 b
94.6 c
0.0 a
8.0 b
105.0 c
0.0 a
-0.4 b
323.5 c
0.0 a
-0.4 b
320.9 c
0.0 a
-1.5 b
88.3 c
0.0 a
0.1 b
317.6 c
0.0 a
0.3 b
313.0 c
0.0 a
-0.9 b
316.5 c
 
NC
0.0 a
-1.3 b
315.2 c
0.0 a
-1.1 b
306.8 c
  0.0 a
-0.4 b
315.4 c

NC
   
mPW1PW91 0.0 a
-16.7 b
411.9 c
0.0 a
6.0 b
347.2 c
0.0 a
-4.6 b
329.8 c
0.0 a
8.2 b
340.0 c
0.0 a
-0.4 b
326.0 c
0.0 a
-0.3 b
96.1 c
0.0 a
-1.5 b
88.9 c
0.0 a
0.2 b
320.4 c
0.0 a
0.4 b
320.4 c
0.0 a
-0.8 b
323.9 c
 
NC
0.0 a
-1.2 b
317.3 c
0.0 a
-5.7 b
309.2 c
  0.0 a
-0.2 b
322.4 c

NC
   
M06-2X
NC
  0.0 a
-3.1 b
322.6 c

NC
0.0 a
-0.8 b
320.8 c

NC

NC

NC

NC

NC
 
NC

NC

NC
 
NC

NC
   
PBEPBE 0.0 a
-22.3 b
376.4 c
0.0 a
3.8 b
333.7 c
0.0 a
-6.4 b
311.0 c
0.0 a
5.7 b
319.3 c
0.0 a
-2.4 b
309.8 c
0.0 a
-2.4 b
307.4 c
0.0 a
-3.9 b
298.9 c
0.0 a
-2.2 b
304.3 c
0.0 a
-2.0 b
299.8 c
0.0 a
-3.2 b
303.6 c
 
NC
0.0 a
-3.9 b
301.6 c
0.0 a
-3.6 b
293.1 c
  0.0 a
-3.1 b
301.1 c

NC
   
PBEPBEultrafine  
NC
    0.0 a
-2.4 b
309.8 c

NC

NC

NC
     
NC

NC

NC
 
NC

NC
   
PBE1PBE
NC

NC

NC

NC
0.0 a
-0.7 b
331.5 c

NC

NC

NC

NC

NC
 
NC

NC

NC
 
NC

NC
   
HSEh1PBE
NC
0.0 a
5.8 b
351.5 c

NC

NC
0.0 a
-0.6 b
328.6 c

NC
0.0 a
-1.8 b
318.2 c

NC

NC

NC
 
NC

NC
0.0 a
-1.4 b
312.5 c
 
NC

NC
   
TPSSh
NC

NC

NC

NC
0.0 a
-1.2 b
314.9 c

NC
0.0 a
-2.3 b
306.3 c

NC

NC
0.0 a
-1.5 b
309.3 c
 
NC

NC
0.0 a
-1.8 b
300.5 c

NC

NC

NC

NC
 
wB97X-D
NC

NC
0.0 a
-4.0 b
323.9 c

NC
0.0 a
0.2 b
325.8 c

NC
0.0 a
-0.7 b

NC
0.0 a
0.9 b
317.0 c

NC
  0.0 a
-0.1 b
312.2 c
0.0 a
-0.7 b
279.4 c
0.0 a
-0.4 b
313.0 c

NC

NC
0.0 a
-0.3 b
85.8 c

NC
 
B97D3
NC
0.0 a
4.5 b
95.4 c

NC

NC
0.0 a
-2.0 b
292.4 c

NC
0.0 a
-3.3 b
282.1 c

NC
0.0 a
-1.4 b
284.5 c

NC
0.0 a
-4.2 b
0.0 a
-2.6 b
278.6 c

NC
0.0 a
-3.0 b
276.3 c

NC

NC
0.0 a
-2.9 b
276.1 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-10.5 b
394.4 c
0.0 a
7.0 b
325.2 c
0.0 a
-3.3 b
75.7 c
0.0 a
9.4 b
317.1 c
0.0 a
-2.6 b
326.4 c
0.0 a
-2.8 b
326.9 c

  c
0.0 a
-4.0 b
320.8 c
0.0 a
-3.8 b
320.3 c
0.0 a
-3.4 b
327.4 c
  0.0 a
-4.0 b
314.7 c
0.0 a
-4.3 b
318.2 c
0.0 a
-3.4 b
314.5 c

NC
0.0 a
92.7 c
0.0 a
316.8 c
   
MP2=FULL
NC
0.0 a
96.1 c
0.0 a
75.9 c
0.0 a
89.2 c
0.0 a
-2.9 b
326.7 c
0.0 a
-3.1 b
327.4 c
0.0 a
-4.9 b
315.8 c
0.0 a
-4.2 b
94.5 c
0.0 a
-3.9 b
321.7 c

NC
 
NC
0.0 a
92.0 c
0.0 a
318.6 c

NC

NC

NC
   
MP3         0.0 a
0.3 b
325.2 c
 
  c
       
NC

NC

NC
         
MP3=FULL  
NC

NC

NC
0.0 a
0.0 b
325.5 c

NC
0.0 a
-1.5 b
316.2 c

NC

NC

NC
 
NC

NC

NC
 
NC
     
MP4  
NC
   
NC
     
NC
   
NC

NC
   
NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
           
B2PLYP
NC

NC

NC

NC
0.0 a
-0.3 b
315.5 c

NC

NC

NC

NC

NC
 
NC

NC
0.0 a
-1.3 b
297.8 c
 
NC

NC
   
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC
 
NC

NC
   
Configuration interaction CID   0.0 a
100.8 c
0.0 a
82.4 c
0.0 a
94.3 c
0.0 a
2.0 b
336.2 c
0.0 a  
NC
                     
CISD   0.0 a
99.9 c
0.0 a
81.4 c
0.0 a
93.3 c
0.0 a
1.8 b
334.9 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
7.6 b
313.2 c
0.0 a
69.7 c
0.0 a
80.1 c
0.0 a
88.1 c
0.0 a
-0.3 b
87.2 c
0.0 a
78.4 c
0.0 a
87.0 c

NC

NC
 
NC
0.0 a
84.3 c
   
NC
     
QCISD(T)        
NC
           
NC

NC
   
NC
     
QCISD(T)=FULL        
NC
 
NC
                       
Coupled Cluster CCD   0.0 a
89.9 c
0.0 a
72.7 c
0.0 a
83.1 c
0.0 a
321.1 c
0.0 a
91.1 c
0.0 a
82.0 c
0.0 a
89.8 c
 
NC
 
NC
0.0 a
87.4 c

NC
 
NC
     
CCSD        
NC
       
NC
 
NC

NC

NC
 
NC
     
CCSD=FULL        
NC
       
NC
 
NC

NC
   
NC
     
CCSD(T)        
NC

NC

NC

NC
 
NC
 
NC

NC
   
NC
     
CCSD(T)=FULL        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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
11.8 b
347.9 c
0.0 a
2.4 b
344.4 c
0.0 a
14.5 b
341.7 c
0.0 a
4.9 b
90.5 c
0.0 a
15.1 b
341.1 c
0.0 a
15.9 b
342.8 c
    0.0 a
4.9 b
74.9 c
density functional B1B95 0.0 a
3.0 b
116.5 c
0.0 a
-6.5 b
109.6 c
             
B3LYP 0.0 a
5.3 b
320.0 c
0.0 a
-3.5 b
312.2 c
0.0 a
7.6 b
312.4 c
0.0 a
-1.1 b
79.9 c
0.0 a
8.4 b
315.7 c
0.0 a
8.4 b
315.3 c
    0.0 a
-1.5 b
PBEPBE                 0.0 a
-4.9 b
73.6 c
wB97X-D
-94942.1 c

-95112.5 c

-94983.7 c

-95167.6 c

NC

NC
     
Moller Plesset perturbation MP2 0.0 a
6.7 b
318.5 c
0.0 a
-5.4 b
333.1 c
0.0 a
8.8 b
311.3 c
0.0 a
-4.6 b
320.9 c
0.0 a
9.4 b
310.1 c
0.0 a
10.7 b
312.0 c
    0.0 a
-4.7 b

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 a 0.0 a
-3.1 b
344.1 c
0.0 a
77.4 b
349.4 c
 
MP2FC// B3LYP/6-31G*   0.0 a
-3.1 b
324.0 c
   
MP2FC// MP2FC/6-31G* 0.0 a
-5.6 b
0.0 a
-4.5 b
326.6 c
0.0 a
326.1 c
0.0 a
-2.0 b
327.8 c
MP4// HF/6-31G*   0.0 a
-0.8 b
336.5 c
   
MP4// MP2/6-31G* 0.0 a
-1.6 b
     
Coupled Cluster CCSD// HF/6-31G*   0.0 a
-0.8 b
334.9 c
   
CCSD(T)// HF/6-31G*   0.0 a
-2.2 b
333.1 c
   
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
 
CCSD// MP2FC/6-31G* 0.0 a
-1.5 b
0.0 a 0.0 a  
CCSD(T)// MP2FC/6-31G* 0.0 a
-3.4 b
0.0 a 0.0 a  
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.