National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

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

Isomers of C4H6S

2015 06 30 15:39
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 G3B3 64.2 a
-1.3 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 daug-cc-pVTZ
hartree fock HF 188.4 a
-6.5 b
0.0 c
99.6 a
12.2 b
0.0 c
77.3 a
1.3 b
0.0 c
91.9 a
14.8 b
0.0 c
86.0 a
5.9 b
0.0 c
84.6 a
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
82.6 a
5.9 b
0.0 c
71.0 a
4.9 b
0.0 c
76.2 a
6.2 b
0.0 c
80.2 a
6.0 b
0.0 c
73.7 a
5.9 b
0.0 c
81.6 a
7.3 b
0.0 c
73.4 a
5.9 b
0.0 c

5.8 b
0.0 c
density functional LSDA 158.0 a
-24.4 b
0.0 c
-199.7 a
2.6 b
0.0 c
110.3 a
-7.9 b
0.0 c
122.7 a
4.4 b
0.0 c
114.0 a
-4.4 b
0.0 c
112.1 a
-4.3 b
0.0 c
104.4 a
-6.0 b
0.0 c
108.6 a
-4.5 b
0.0 c
103.9 a
-4.3 b
0.0 c
109.4 a
-5.2 b
0.0 c
    107.9 a
-6.0 b
0.0 c
98.1 a
-5.7 b
0.0 c
107.1 a
-4.8 b
0.0 c
   
BLYP 110.8 a
-20.9 b
0.0 c
86.0 a
5.9 b
0.0 c
64.4 a
-4.0 b
0.0 c
72.6 a
7.5 b
0.0 c
64.9 a
-0.2 b
0.0 c
63.1 a
-0.2 b
0.0 c
53.9 a
-1.5 b
0.0 c
58.5 a
0.2 b
0.0 c
  59.1 a
-1.2 b
0.0 c
    58.4 a
-2.0 b
0.0 c
46.5 a
-1.6 b
0.0 c
54.5 a
-1.3 b
0.0 c
   
B1B95 145.4 a
-17.3 b
0.0 c
  92.6 a
-5.1 b
0.0 c
102.6 a
7.2 b
0.0 c
94.0 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
91.9 a
-1.5 b
0.0 c
    86.9 a
-1.9 b
0.0 c
81.9 a
-1.6 b
0.0 c
90.9 a
1.5 b
0.0 c
81.8 a
0.0 c
 
B3LYP 136.5 a
-16.9 b
0.0 c
98.7 a
7.3 b
0.0 c
76.4 a
-3.1 b
0.0 c
86.7 a
9.1 b
0.0 c
79.1 a
0.9 b
0.0 c
77.3 a
1.0 b
0.0 c
68.7 a
-0.2 b
0.0 c
73.0 a
1.5 b
0.0 c
69.0 a
1.6 b
0.0 c
73.3 a
0.1 b
0.0 c
58.6 a
-1.2 b
0.0 c
64.5 a
0.4 b
0.0 c
72.9 a
-0.4 b
0.0 c
61.7 a
-0.2 b
0.0 c
71.0 a
0.4 b
0.0 c
61.7 a
-0.0 b
0.0 c
 
B3LYPultrafine         79.2 a
1.0 b
0.0 c
  68.8 a
-0.2 b
0.0 c
            61.8 a
-0.2 b
0.0 c
  61.8 a
0.0 b
0.0 c
 
B3PW91 147.4 a
-17.6 b
0.0 c
113.8 a
6.0 b
0.0 c
91.3 a
-4.4 b
0.0 c
101.3 a
8.0 b
0.0 c
93.8 a
-0.2 b
0.0 c
91.8 a
-0.1 b
0.0 c
84.9 a
-1.2 b
0.0 c
89.3 a
0.4 b
0.0 c
85.2 a
0.6 b
0.0 c
88.9 a
-0.8 b
0.0 c
    88.6 a
-1.1 b
0.0 c
79.8 a
-0.9 b
0.0 c
88.3 a
-0.2 b
0.0 c
   
mPW1PW91 156.1 a
-16.8 b
0.0 c
114.6 a
6.1 b
0.0 c
96.8 a
-4.4 b
0.0 c
107.0 a
8.2 b
0.0 c
94.7 a
-0.1 b
0.0 c
92.7 a
-0.0 b
0.0 c
85.4 a
-1.2 b
0.0 c
90.5 a
0.5 b
0.0 c
91.0 a
0.8 b
0.0 c
94.7 a
-0.6 b
0.0 c
    89.2 a
-0.9 b
0.0 c
80.9 a
-5.4 b
0.0 c
94.0 a
0.1 b
0.0 c
   
M06-2X     91.0 a
-2.7 b
0.0 c
  90.7 a
-0.5 b
0.0 c
                       
PBEPBE 130.2 a
-22.5 b
0.0 c
109.9 a
3.9 b
0.0 c
87.6 a
-6.2 b
0.0 c
95.3 a
5.8 b
0.0 c
87.5 a
-2.2 b
0.0 c
85.5 a
-2.2 b
0.0 c
77.5 a
-3.6 b
0.0 c
83.0 a
-1.9 b
0.0 c
78.8 a
-1.7 b
0.0 c
82.7 a
-3.0 b
0.0 c
    81.5 a
-3.7 b
0.0 c
72.5 a
-3.4 b
0.0 c
80.3 a
-2.8 b
0.0 c
   
PBEPBEultrafine         87.5 a
-2.2 b
0.0 c
                       
PBE1PBE         102.3 a
-0.5 b
0.0 c
                       
HSEh1PBE   119.7 a
6.0 b
0.0 c
    99.5 a
-0.4 b
0.0 c
  89.9 a
-1.5 b
0.0 c
            84.8 a
-1.2 b
0.0 c
     
TPSSh         87.3 a
-1.0 b
0.0 c
  78.3 a
-2.0 b
0.0 c
    83.0 a
-1.3 b
0.0 c
      74.0 a
-1.5 b
0.0 c
     
wB97X-D     91.9 a
-3.7 b
0.0 c
  96.4 a
0.6 b
0.0 c
 
-0.1 b
0.0 c
  87.1 a
1.5 b
0.0 c
    84.6 a
0.4 b
0.0 c
51.3 a
-0.1 b
0.0 c
82.9 a
0.2 b
0.0 c
  83.1 a
0.4 b
0.0 c
 
B97D3   91.8 a
4.7 b
0.0 c
    70.2 a
-1.8 b
0.0 c
  60.7 a
-3.0 b
0.0 c
  62.2 a
-1.1 b
0.0 c
 
-3.9 b
0.0 c
57.5 a
-2.3 b
0.0 c
  55.0 a
-2.8 b
0.0 c
  55.0 a
-2.6 b
0.0 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 139.9 a
-10.7 b
0.0 c
92.2 a
7.1 b
0.0 c
72.5 a
-3.0 b
0.0 c
85.3 a
9.5 b
0.0 c
93.1 a
-2.0 b
0.0 c
92.6 a
-2.2 b
0.0 c
  90.4 a
-3.3 b
0.0 c
90.3 a
-3.1 b
0.0 c
96.2 a
-2.9 b
0.0 c
  85.9 a
-3.3 b
0.0 c
88.8 a
-3.8 b
0.0 c
86.9 a
-3.0 b
0.0 c
89.5 a
0.0 c
88.3 a
0.0 c
 
MP2=FULL   92.4 a
0.0 c
72.6 a
0.0 c
85.4 a
0.0 c
93.2 a
-2.4 b
0.0 c
92.7 a
-2.5 b
0.0 c
82.2 a
-4.2 b
0.0 c
91.4 a
-3.5 b
0.0 c
91.4 a
-3.3 b
0.0 c
      88.7 a
0.0 c
88.8 a
0.0 c
     
MP3         91.0 a
0.7 b
0.0 c
                       
MP3=FULL         91.1 a
0.4 b
0.0 c
  80.7 a
-1.0 b
0.0 c
                   
B2PLYP         84.3 a
0.0 b
0.0 c
                70.5 a
-1.0 b
0.0 c
     
Configuration interaction CID   97.1 a
0.0 c
79.1 a
0.0 c
90.5 a
0.0 c
95.7 a
2.4 b
0.0 c
                       
CISD   96.2 a
0.0 c
78.1 a
0.0 c
89.5 a
0.0 c
94.8 a
2.2 b
0.0 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   83.6 a
7.6 b
0.0 c
66.3 a
0.0 c
76.2 a
0.0 c
84.7 a
0.0 c
83.8 a
0.1 b
0.0 c
75.1 a
0.0 c
83.6 a
0.0 c
        80.8 a
0.0 c
       
Coupled Cluster CCD   86.2 a
0.0 c
69.3 a
0.0 c
79.2 a
0.0 c
88.3 a
0.0 c
87.7 a
0.0 c
78.7 a
0.0 c
86.4 a
0.0 c
        84.0 a
0.0 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 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 102.0 a
12.0 b
0.0 c
98.2 a
2.8 b
0.0 c
98.3 a
14.4 b
0.0 c
86.9 a
5.2 b
0.0 c
93.7 a
15.0 b
0.0 c
95.6 a
15.8 b
0.0 c
    70.8 a
5.1 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 93.5 a
5.6 b
0.0 c
86.7 a
-3.1 b
0.0 c
87.5 a
7.7 b
0.0 c
76.3 a
-0.8 b
0.0 c
87.2 a
8.4 b
0.0 c
86.9 a
8.5 b
0.0 c
   
-1.3 b
0.0 c
PBEPBE                 69.0 a
-4.6 b
0.0 c
Moller Plesset perturbation MP2 92.1 a
6.9 b
0.0 c
104.0 a
-4.9 b
0.0 c
87.1 a
9.0 b
0.0 c
92.6 a
-3.9 b
0.0 c
82.5 a
9.4 b
0.0 c
84.7 a
10.7 b
0.0 c
   
-4.2 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*  
-2.9 b
0.0 c

77.6 b
0.0 c
   
MP2FC// B3LYP/6-31G*  
-2.9 b
0.0 c
     
MP2FC// MP2FC/6-31G*
-5.1 b
0.0 c

-3.9 b
0.0 c
 
-1.4 b
0.0 c

-2.3 b
0.0 c
MP4// HF/6-31G*  
-0.6 b
0.0 c
     
MP4// MP2/6-31G*
-1.0 b
0.0 c
       
Coupled Cluster CCSD// HF/6-31G*  
-0.6 b
0.0 c
     
CCSD(T)// HF/6-31G*  
-2.0 b
0.0 c
     
CCSD// MP2FC/6-31G*
-0.9 b
0.0 c
     
1.7 b
0.0 c
CCSD(T)// MP2FC/6-31G*
-2.8 b
0.0 c
     
-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.