National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

Isomers of C4H10S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C(CH3)3SH 75661 2-Propanethiol, 2-methyl- 0.0 sketch of 2-Propanethiol, 2-methyl-
b CH2(SH)CH(CH3)CH3 513440 1-Propanethiol, 2-methyl- 12.3 sketch of 1-Propanethiol, 2-methyl-
c CH3CH(SH)CH2CH3 513531 2-Butanethiol 12.6 sketch of 2-Butanethiol
d CH3C(SCH3)HCH3 1551219 Propane, 2-(methylthio)- 19.1 sketch of Propane, 2-(methylthio)-
e C2H5SC2H5 352932 Diethyl sulfide 25.2 sketch of Diethyl sulfide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-17.5 b
-17.5 c
-15.2 d
-21.8 e
PM6 0.0 a
38.2 b
26.5 c
49.1 e
MNDOd 0.0 a
-14.7 b
-19.1 c
-19.8 d
-35.2 e
composite G3
NC
NC
NC
NC
G3B3
NC
NC
NC
NC
G3MP2 0.0 a
19.6 b
14.7 c
26.9 d
36.6 e
G4
NC
NC
NC
NC
CBS-Q
NC
NC
NC
NC
Group additivity gaw
-97.5 c
molecular mechanics MM3 0.0 a
16.3 b
13.7 c
20.4 d
24.2 e

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
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
density functional LSDA
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
BLYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC
 
NC
NC
NC
NC
 
B1B95
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
B3LYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
10.8 b
5.3 c
14.2 d
16.9 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
9.6 b
5.3 c
17.6 d
20.3 e
 
B3LYPultrafine        
NC
NC
NC
NC
                   
B3PW91 0.0 a
5.5 b
0.5 c
-13.9 d
-11.8 e

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
11.8 b
5.8 c
15.3 d
18.5 e

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
mPW1PW91 0.0 a
5.9 b
1.0 c
-12.6 d
-9.9 e

NC
NC
NC
NC
0.0 a
16.2 b
10.8 c
14.5 d
22.0 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC
0.0 a
10.0 b
5.1 c
12.2 d
15.0 e

NC
NC
NC
NC
 
PBEPBE 0.0 a
7.0 b
0.7 c
-14.6 d
-10.6 e

NC
NC
NC
NC
0.0 a
16.6 b
9.9 c
13.2 d
21.5 e
0.0 a
16.4 b
7.7 c
7.9 d
13.1 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
11.7 b
5.9 c
17.6 d
22.2 e
 
PBEPBEultrafine        
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
7.9 b
4.1 c
-5.6 d
-1.9 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
   
NC
NC
NC
NC
0.0 a
19.8 b
15.5 c
20.1 d
29.5 e
 
NC
NC
NC
NC
     
MP2=FULL        
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
21.9 b
16.7 c
31.4 d
40.9 e
           
MP3        
NC
NC
NC
NC
                   
Configuration interaction CID        
NC
NC
NC
NC
                   
CISD        
NC
NC
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD  
NC
NC
NC
      0.0 a
19.8 d
25.6 e

NC
NC
 
NC
NC
           
Coupled Cluster CCD        
NC
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
-98338.8 b
-98338.6 c
-98337.3 d
-98336.2 e

-98610.3 b
-98610.5 c
-98606.0 d
-98605.2 e

-98372.8 b
-98375.1 c
-98372.8 d
-98372.4 e

-98645.0 b
-98647.1 c
-98643.0 d
-98643.0 e

NC
NC
NC
NC

NC
NC
NC
NC
density functional B1B95
NC
NC
NC
NC

NC
NC
NC
NC
       
B3LYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
Moller Plesset perturbation MP2
-99352.0 b
-99353.4 c
-99352.1 d
-99343.6 e

NC
NC
NC
NC

-99497.9 b
-99501.9 c
-99500.7 d
-99491.4 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*   0.0 a
20.7 b
14.0 c
32.3 d
41.0 e
 
MP2FC// B3LYP/6-31G*   0.0 a
365.5 b
358.9 c
377.4 d
386.1 e
 
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a
41.7 d
41.4 e
0.0 a
23.1 b
17.5 c
45.2 e
MP4// HF/6-31G*   0.0 a
16.6 b
10.6 c
30.8 d
37.7 e
 
MP4// MP2/6-31G* 0.0 a    
Coupled Cluster CCSD// HF/6-31G*   0.0 a
15.9 b
10.1 c
30.5 d
37.0 e
 
CCSD(T)// HF/6-31G*   0.0 a
17.8 b
11.5 c
31.5 d
39.2 e
 
CCSD// MP2FC/6-31G* 0.0 a    
CCSD(T)// MP2FC/6-31G* 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 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.