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

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

Isomers of C4H6OS

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H6OS 9000082 4,5-dihydrothiophene-3-ol   sketch of 4,5-dihydrothiophene-3-ol
b C4H6OS 9000093 2,5-dihydrothiophene-3-ol   sketch of 2,5-dihydrothiophene-3-ol
c C4H6OS 9000106 4,5-dihydrothiophene-2-ol   sketch of 4,5-dihydrothiophene-2-ol
d C4H6OS 9000117 2,3-dihydrothiophene-2-ol   sketch of 2,3-dihydrothiophene-2-ol
e C4H6OS 1003107 Dihydro-2-(3H)-thiophenone 0.0 sketch of Dihydro-2-(3H)-thiophenone
f C4H6OS 1003049 Dihydro-3-(2H)-thiophenone 60.9 sketch of Dihydro-3-(2H)-thiophenone
g C4H6OS 1115157 Vinyl sulfoxide 221.2 sketch of Vinyl sulfoxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 e
-5.1 f
412.2 g
PM3
0.0 e
-5.3 f
193.5 g
PM6 63.4 a
55.3 b
60.8 c
56.5 d
0.0 e
18.1 f
244.5 g
MNDOd
0.0 e
6.3 f
composite G1
0.0 e
31.2 f
223.6 g
G2MP2
0.0 e
32.3 f
214.6 g
G2
0.0 e
32.0 f
218.5 g
G3
0.0 e
31.6 f
208.4 g
G3B3 86.9 a
78.0 b
85.0 c
79.5 d
0.0 e
34.1 f
232.7 g
G3MP2 -185.4 a
-191.7 b
-185.9 c
-177.2 d
0.0 e
31.5 f
203.8 g
G4 87.2 a
78.4 b
85.2 c
79.5 d
0.0 e
33.5 f
231.0 g
CBS-Q
NC
molecular mechanics MM3
0.0 e
-22.0 f

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 e
33.4 f
653.8 g
81.5 a
55.2 b
80.6 c
85.3 d
0.0 e
11.5 f
413.8 g

0.0 e
17.6 f
266.7 g

0.0 e
9.8 f
397.2 g
 
0.0 e
23.3 f
327.2 g
  a
  b
  c
  d

0.0 e
24.1 f
335.8 g

0.0 e
23.3 f
329.3 g

0.0 e
26.0 f
294.3 g
98.3 a
81.6 b
95.4 c
106.9 d
0.0 e
25.8 f

0.0 e
25.6 f
348.3 g

0.0 e
25.3 f
280.9 g

0.0 e
24.9 f
331.1 g

0.0 e
25.2 f
278.3 g
density functional LSDA 128.5 a
132.2 b
117.9 c
149.2 d
0.0 e
72.6 f
549.7 g
113.8 a
95.4 b
108.6 c
131.5 d
0.0 e
41.0 f
427.7 g
106.3 a
98.9 b
103.6 c
117.8 d
0.0 e
41.0 f
300.8 g
106.8 a
87.3 b
104.7 c
103.0 d
0.0 e
40.3 f
431.0 g
109.8 a
100.1 b
105.3 c
125.4 d
0.0 e
46.1 f
339.2 g
98.8 a
89.0 b
94.1 c
114.1 d
0.0 e
45.6 f
335.7 g
95.3 a
87.8 b
91.2 c
105.3 d
0.0 e
45.6 f
326.6 g
111.7 a
102.1 b
106.3 c
124.9 d
0.0 e
46.0 f
334.8 g
95.0 a
85.7 b
89.7 c
108.0 d
0.0 e
45.2 f
326.1 g
93.8 a
86.1 b
89.3 c
96.2 d
0.0 e
47.0 f
303.5 g
  96.7 a
88.3 b
91.4 c
112.0 d
0.0 e
48.1 f
349.6 g
87.7 a
80.0 b
83.6 c
101.6 d
0.0 e
46.2 f
290.2 g
89.1 a
80.8 b
84.9 c
83.4 d
0.0 e
46.4 f
333.4 g
 
BLYP
0.0 e
65.1 f
506.2 g

0.0 e
39.0 f
369.7 g

NC

0.0 e
37.2 f
361.5 g

0.0 e
42.9 f
288.2 g

0.0 e
42.5 f
285.3 g

0.0 e
42.1 f
272.1 g

NC

0.0 e
41.7 f
274.6 g

0.0 e
44.0 f
257.4 g
 
0.0 e
45.2 f
297.4 g

0.0 e
43.3 f
239.0 g

0.0 e
43.4 f
 
B1B95
0.0 e
57.0 f
587.0 g

0.0 e
31.2 f
415.5 g

0.0 e
32.9 f
280.3 g

0.0 e
30.7 f
408.4 g

0.0 e
37.9 f
313.5 g

0.0 e
38.2 f
317.2 g

0.0 e
38.3 f
307.1 g

0.0 e
38.8 f
320.9 g

0.0 e
38.1 f
313.6 g

0.0 e
39.9 f
 
0.0 e
40.6 f
333.7 g

0.0 e
38.7 f
267.4 g

0.0 e
39.1 f
 
B3LYP
0.0 e
56.2 f
563.8 g
112.3 a
90.3 b
109.0 c
117.2 d
0.0 e
31.4 f
397.4 g

0.0 e
33.0 f
270.3 g

0.0 e
30.0 f
388.5 g
117.3 a
103.2 b
113.6 c
118.1 d
0.0 e
37.8 f
308.3 g

0.0 e
37.5 f
305.0 g
102.0 a
89.6 b
99.0 c
96.5 d
0.0 e
37.3 f
292.5 g

0.0 e
37.8 f
303.3 g

0.0 e
37.1 f
296.0 g

0.0 e
39.3 f
274.4 g

0.0 e
38.7 f

0.0 e
40.1 f
320.0 g

0.0 e
38.7 f
257.6 g

0.0 e
38.9 f
300.7 g

NC
B3LYPultrafine        
0.0 e
37.8 f
308.3 g
                   
B3PW91
0.0 e
58.2 f
589.3 g

0.0 e
31.6 f
419.5 g

0.0 e
33.4 f
286.0 g

0.0 e
30.7 f
410.7 g

0.0 e
38.6 f
325.1 g

0.0 e
38.2 f
321.5 g

0.0 e
38.4 f
312.0 g

0.0 e
39.1 f
323.7 g

0.0 e
38.3 f
316.2 g

0.0 e
40.0 f
290.4 g
 
0.0 e
40.7 f
337.3 g

0.0 e
39.6 f
277.8 g

0.0 e
39.8 f
 
mPW1PW91
0.0 e
56.4 f
603.1 g

0.0 e
30.1 f
421.1 g

0.0 e
32.4 f
291.2 g

0.0 e
29.4 f
419.0 g

0.0 e
37.6 f
325.9 g

0.0 e
37.2 f
322.1 g

0.0 e
37.3 f
312.5 g

0.0 e
38.1 f
325.4 g

0.0 e
37.4 f
323.3 g

0.0 e
39.1 f
296.4 g
 
0.0 e
39.7 f
337.9 g

0.0 e
38.7 f
284.0 g

0.0 e
38.8 f
 
PBEPBE
0.0 e
68.7 f
541.2 g

0.0 e
39.6 f
403.2 g

0.0 e
39.8 f
281.7 g

0.0 e
38.5 f
396.1 g

0.0 e
44.2 f
313.9 g

0.0 e
43.8 f
310.4 g

0.0 e
43.7 f
300.0 g

0.0 e
44.1 f
311.5 g

0.0 e
43.4 f
303.8 g

0.0 e
45.3 f
281.9 g

0.0 e
44.6 f

0.0 e
46.3 f
323.1 g

0.0 e
44.7 f
267.6 g

0.0 e
44.8 f
306.0 g

NC
PBEPBEultrafine        
0.0 e
313.9 g
                   
Moller Plesset perturbation MP2
0.0 e
40.7 f
647.6 g
117.2 a
94.8 b
112.8 c
117.0 d
0.0 e
28.9 f
413.4 g

0.0 e
29.5 f
277.5 g

0.0 e
26.3 f
398.2 g
  a
  b
  c
  d

0.0 e
38.1 f
322.4 g
  a
  b
  c
  d

0.0 e
37.3 f
334.0 g

0.0 e
37.2 f
334.0 g

0.0 e
39.3 f
293.4 g
 
0.0 e
40.4 f
353.9 g
 
NC
 
MP2=FULL
NC

NC

NC

NC

0.0 e
37.7 f
320.2 g

NC

NC

0.0 e
37.4 f
335.5 g

0.0 e
37.3 f
335.5 g

NC
 
NC

NC
   
MP3        
0.0 e
31.4 f
323.1 g
                   
Configuration interaction CID  
NC

NC

NC

NC
                   
CISD  
NC

NC

NC

NC
                   
Quadratic configuration interaction QCISD
NC

0.0 e
23.7 f
375.4 g

NC

NC

NC

NC

NC

NC

NC

NC
 
NC
     
Coupled Cluster CCD
NC

NC

NC

NC

NC

NC

NC

NC

NC

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 e
12.8 f
418.4 g

0.0 e
24.9 f
356.0 g

0.0 e
10.3 f
402.9 g

0.0 e
24.9 f
330.6 g

0.0 e
10.3 f
399.1 g

0.0 e
10.6 f
405.1 g
density functional B1B95 100.7 a
83.5 b
100.7 c
91.8 d
0.0 e
33.1 f
434.4 g
114.2 a
106.5 b
110.4 c
113.3 d
0.0 e
39.5 f
341.0 g

NC

NC

NC

NC
B3LYP
0.0 e
30.8 f
400.9 g

0.0 e
37.5 f
320.7 g

0.0 e
30.3 f
378.9 g

0.0 e
38.2 f
295.4 g

0.0 e
28.8 f
388.6 g

0.0 e
30.1 f
392.5 g
Moller Plesset perturbation MP2
0.0 e
27.4 f
411.9 g

0.0 e
37.3 f
348.7 g

0.0 e
25.8 f
388.7 g

0.0 e
37.9 f
320.8 g

0.0 e
26.2 f
384.6 g

0.0 e
26.3 f
389.7 g

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 e
33.3 f

0.0 e
30.6 f
 
MP2FC// B3LYP/6-31G*
0.0 e
41.1 f
   
MP2FC// MP2FC/6-31G*    
0.0 e
38.7 f
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.