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

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C4H6S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHSCHCH2 627510 Divinyl sulfide   sketch of Divinyl sulfide
b C4H6S 1120598 Thiophene, 2,3-dihydro- 4.3 sketch of Thiophene, 2,3-dihydro-
c C4H6S 1708323 Thiophene, 2,5-dihydro- 0.0 sketch of Thiophene, 2,5-dihydro-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3 67.6 a
-2.5 b
0.0 c
G3B3 65.9 a
-1.3 b
0.0 c
G3MP2 65.6 a
-2.7 b
0.0 c
CBS-Q 71.7 a
-0.3 b
0.0 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
hartree fock HF 188.4 a
-6.5 b
0.0 c
99.6 a
12.2 b
0.0 c
77.8 a
1.3 b
0.0 c
91.8 a
14.8 b
0.0 c
 
6.1 b
0.0 c
75.4 a
5.3 b
0.0 c
81.5 a
7.4 b
0.0 c
78.4 a
7.6 b
0.0 c
82.5 a
5.9 b
0.0 c
71.0 a
4.9 b
0.0 c
77.6 a
6.2 b
0.0 c
79.5 a
6.0 b
0.0 c
73.2 a
5.9 b
0.0 c
81.6 a
7.3 b
0.0 c
72.9 a
5.9 b
0.0 c
density functional LSDA 158.0 a
-24.4 b
0.0 c
139.5 a
2.6 b
0.0 c
114.7 a
-7.9 b
0.0 c
126.4 a
4.4 b
0.0 c
116.9 a
-4.4 b
0.0 c
115.1 a
-4.3 b
0.0 c
107.0 a
-6.0 b
0.0 c
113.6 a
-4.5 b
0.0 c
107.9 a
-4.3 b
0.0 c
111.6 a
-5.2 b
0.0 c
    109.3 a
-6.0 b
0.0 c
99.4 a
-5.7 b
0.0 c
108.5 a
-4.8 b
0.0 c
 
SVWN   139.5 a
2.7 b
0.0 c
    116.9 a
-4.4 b
0.0 c
  106.7 a
-6.0 b
0.0 c
                 
BLYP 110.8 a
-20.9 b
0.0 c

5.9 b
0.0 c

-4.0 b
0.0 c

7.5 b
0.0 c
65.5 a
-0.3 b
0.0 c

-0.2 b
0.0 c
53.0 a
-1.5 b
0.0 c

0.2 b
0.0 c
  58.8 a
-1.2 b
0.0 c
    56.8 a
-2.0 b
0.0 c
44.8 a
-1.6 b
0.0 c
54.5 a
-1.3 b
0.0 c
 
B1B95 146.1 a
-17.3 b
0.0 c
115.5 a
4.9 b
0.0 c
93.2 a
-5.1 b
0.0 c
102.6 a
7.2 b
0.0 c
96.3 a
-0.9 b
0.0 c
92.3 a
-1.0 b
0.0 c
84.6 a
-2.2 b
0.0 c
90.9 a
-0.7 b
0.0 c
86.6 a
-0.5 b
0.0 c
89.4 a
-1.5 b
0.0 c
    86.9 a
-1.9 b
0.0 c
81.6 a
-1.6 b
0.0 c
91.1 a
1.5 b
0.0 c
 
B3LYP 136.5 a
-16.9 b
0.0 c
100.8 a
7.3 b
0.0 c

-3.1 b
0.0 c

9.1 b
0.0 c
80.3 a
0.9 b
0.0 c
78.5 a
1.0 b
0.0 c
69.3 a
-0.2 b
0.0 c
74.4 a
1.5 b
0.0 c
70.4 a
1.6 b
0.0 c
73.7 a
0.1 b
0.0 c
58.6 a
-1.2 b
0.0 c
64.1 a
0.3 b
0.0 c
71.9 a
-0.4 b
0.0 c
60.6 a
-0.2 b
0.0 c
70.1 a
0.4 b
0.0 c
 
B3LYPultrafine         80.4 a
1.0 b
0.0 c
 
-0.2 b
0.0 c
            60.7 a
-0.2 b
0.0 c
   
B3PW91 147.3 a
-17.6 b
0.0 c
116.4 a
6.0 b
0.0 c

-4.4 b
0.0 c

8.0 b
0.0 c
95.1 a
-0.2 b
0.0 c
93.2 a
-0.1 b
0.0 c

-1.2 b
0.0 c
91.0 a
0.4 b
0.0 c
86.8 a
0.6 b
0.0 c
89.0 a
-0.8 b
0.0 c
    87.7 a
-1.1 b
0.0 c
78.6 a
-0.9 b
0.0 c
87.4 a
-0.2 b
0.0 c
 
mPW1PW91 156.1 a
-16.8 b
0.0 c
122.8 a
6.1 b
0.0 c
100.3 a
-4.4 b
0.0 c
109.8 a
8.2 b
0.0 c
101.4 a
-0.1 b
0.0 c

-0.0 b
0.0 c

-1.2 b
0.0 c
97.4 a
0.5 b
0.0 c
93.0 a
0.8 b
0.0 c
95.3 a
-0.6 b
0.0 c
    93.8 a
-0.9 b
0.0 c
80.0 a
-5.4 b
0.0 c
93.6 a
0.1 b
0.0 c
 
M06-2X         94.5 a
-0.5 b
0.0 c
                     
PBEPBE 130.2 a
-22.5 b
0.0 c
113.1 a
3.9 b
0.0 c
89.4 a
-6.2 b
0.0 c
97.0 a
5.8 b
0.0 c
88.7 a
-2.2 b
0.0 c
86.7 a
-2.2 b
0.0 c
78.2 a
-3.6 b
0.0 c
85.1 a
-1.9 b
0.0 c
80.8 a
-1.7 b
0.0 c
82.6 a
-3.0 b
0.0 c
69.2 a
-4.4 b
0.0 c
  80.7 a
-3.7 b
0.0 c
71.5 a
-3.4 b
0.0 c
79.5 a
-2.8 b
0.0 c
 
PBEPBEultrafine         88.7 a
-2.2 b
0.0 c
                     
PBE1PBE         103.3 a
-0.5 b
0.0 c
                     
HSEh1PBE         100.7 a
-0.4 b
0.0 c
                     
TPSSh             79.4 a
-2.0 b
0.0 c
                 
Moller Plesset perturbation MP2 139.9 a
-10.7 b
0.0 c
95.0 a
7.1 b
0.0 c

-3.0 b
0.0 c
87.3 a
9.5 b
0.0 c
  95.8 a
-2.2 b
0.0 c
  93.3 a
-3.4 b
0.0 c
93.9 a
-3.1 b
0.0 c
100.6 a
-2.9 b
0.0 c
  91.1 a
-3.4 b
0.0 c
92.2 a
-3.8 b
0.0 c
89.5 a
-3.0 b
0.0 c
   
MP2=FULL           96.1 a
-2.5 b
0.0 c
85.0 a
-4.2 b
0.0 c

-3.5 b
0.0 c
95.1 a
-3.3 b
0.0 c
        91.6 a
0.0 c
   
MP3         93.0 a
0.7 b
0.0 c
                     
MP3=FULL         93.1 a
0.4 b
0.0 c
  82.6 a
-1.0 b
0.0 c
                 
B2PLYP         87.6 a
0.0 b
0.0 c
                70.5 a
-1.0 b
0.0 c
   
Configuration interaction CID         96.8 a
2.4 b
0.0 c
                     
CISD         95.9 a
2.2 b
0.0 c
                     
Quadratic configuration interaction QCISD   85.0 a
7.6 b
0.0 c
     
0.1 b
0.0 c
                   

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 102.2 a
12.0 b
0.0 c
98.2 a
2.8 b
0.0 c
97.9 a
14.4 b
0.0 c

5.2 b
0.0 c
93.5 a
15.0 b
0.0 c
95.0 a
15.8 b
0.0 c
density functional B1B95 112.0 a
3.3 b
0.0 c
105.2 a
-6.0 b
0.0 c
       
B3LYP 94.1 a
5.6 b
0.0 c
86.2 a
-3.1 b
0.0 c
87.5 a
7.7 b
0.0 c

-0.8 b
0.0 c
86.6 a
8.4 b
0.0 c
86.0 a
8.5 b
0.0 c
Moller Plesset perturbation MP2 95.4 a
6.9 b
0.0 c
106.9 a
-4.9 b
0.0 c
89.3 a
9.0 b
0.0 c
95.3 a
-3.9 b
0.0 c
86.2 a
9.4 b
0.0 c
87.3 a
10.7 b
0.0 c

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*   95.8 a
-2.9 b
0.0 c
101.2 a
77.6 b
0.0 c
   
MP2FC// B3LYP/6-31G*   92.8 a
-2.9 b
0.0 c
     
MP2FC// MP2FC/6-31G*
-5.1 b
0.0 c
92.1 a
-3.9 b
0.0 c
91.6 a
0.0 c
93.3 a
-1.4 b
0.0 c
93.7 a
-2.3 b
0.0 c
MP4// HF/6-31G*   88.2 a
-0.6 b
0.0 c
     
MP4// MP2/6-31G*
-1.0 b
0.0 c
       
Coupled Cluster CCSD// HF/6-31G*   86.6 a
-0.6 b
0.0 c
     
CCSD(T)// HF/6-31G*   84.9 a
-2.0 b
0.0 c
     
CCSD// MP2FC/6-31G*
-0.9 b
0.0 c
      87.4 a
1.7 b
0.0 c
CCSD(T)// MP2FC/6-31G*
-2.8 b
0.0 c
      85.0 a
-0.0 b
0.0 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.