return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

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 C4H9SH 109795 1-Butanethiol 20.4 sketch of 1-Butanethiol
f 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
-419.4 b
-419.5 c
-417.2 d
-97.9 e
-423.7 f
PM3
-412.6 b
-411.8 c
-411.1 d
-82.0 e
-406.0 f
PM6
-79.2 e
MNDOd 0.0 a
-14.7 b
-19.1 c
-19.8 d
-35.2 f
composite G1 0.0 a
30.0 e
G2MP2 0.0 a
29.4 e
G2 0.0 a
29.3 e
G3 0.0 a
20.1 b
15.2 c
26.6 d
29.1 e
36.2 f
G3B3 0.0 a
19.8 b
15.5 c
27.2 d
29.2 e
36.7 f
G3MP2 0.0 a
19.6 b
14.7 c
26.9 d
36.6 f
G4 0.0 a
NC
NC
NC
NC
NC
CBS-Q 0.0 a
-350.3 b
-353.2 c
27.1 d
26.5 e
-337.9 f
Group additivity gaw
-97.5 c
molecular mechanics MM3 0.0 a
16.3 b
13.7 c
20.4 d
24.2 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a
2.9 b
0.4 c
-8.7 d
-8.0 f
0.0 a
19.0 b
13.4 c
14.1 d
19.9 f
0.0 a
12.7 b
10.9 c
15.6 d
20.2 f
0.0 a
11.9 b
7.7 c
8.6 d
10.4 f
0.0 a
7.3 b
4.7 c
9.0 d
8.9 f
0.0 a
7.5 b
4.7 c
-306.4 d
14.8 f
0.0 a
8.1 b
5.2 c
15.4 d
15.8 f
0.0 a
8.5 b
5.3 c
9.6 d
9.5 f
0.0 a
8.3 b
5.1 c
18.0 d
18.5 f
0.0 a
6.8 b
4.2 c
13.6 d
13.5 f
0.0 a
7.3 b
4.8 c
14.4 d
14.8 f
0.0 a
7.8 b
5.0 c
16.2 f
0.0 a
8.7 b
4.2 c
21.6 d
22.5 f
0.0 a
6.8 b
4.1 c
13.0 d
13.7 f
0.0 a
8.0 b
5.2 c
20.9 d
21.0 f
0.0 a
6.6 b
4.2 c
13.8 d
13.4 f
0.0 a
6.6 b
4.2 c
13.7 d
density functional LSDA 0.0 a
9.0 b
1.9 c
-12.5 d
0.0 a
337.6 b
324.3 c
335.3 d
0.0 a
21.0 b
13.2 c
21.6 d
0.0 a
21.8 b
11.4 c
18.8 d
0.0 a
17.2 b
9.6 c
15.6 d
0.0 a
17.0 b
9.2 c
19.4 d
0.0 a
18.3 b
10.3 c
20.8 d
0.0 a
19.0 b
11.2 c
18.8 d
0.0 a
18.9 b
11.1 c
25.2 d
0.0 a
17.2 b
10.2 c
20.9 d
0.0 a 0.0 a 0.0 a
16.9 b
7.7 c
25.9 d
0.0 a
16.2 b
9.5 c
21.0 d
0.0 a
16.6 b
10.4 c
27.4 d
0.0 a  
BLYP 0.0 a
6.0 b
-0.1 c
-17.6 d
-14.9 f
0.0 a
18.2 b
8.9 c
8.1 d
13.9 f
0.0 a
13.0 b
7.1 c
8.5 d
13.6 f
0.0 a
13.2 b
6.0 c
3.3 d
6.3 f
0.0 a
9.5 b
3.9 c
4.0 d
6.0 f
0.0 a
9.3 b
3.6 c
7.7 d
9.9 f
0.0 a
10.3 b
4.4 c
8.4 d
10.5 f
0.0 a
10.4 b
4.2 c
4.4 d
5.8 f
0.0 a
10.3 b
4.3 c
10.9 d
12.9 f
0.0 a
9.8 b
4.4 c
9.2 d
11.7 f
0.0 a 0.0 a 0.0 a
9.5 b
2.3 c
63.5 d
16.6 f
0.0 a 0.0 a
9.0 b
4.3 c
14.6 d
16.8 f
0.0 a  
B1B95 0.0 a
19.3 b
14.0 c
0.0 d
2.9 f
0.0 a 0.0 a
17.8 b
12.0 c
16.2 d
25.2 f
0.0 a
13.7 b
6.0 c
6.8 d
11.8 f
0.0 a
11.3 b
5.6 c
7.7 d
11.8 f
0.0 a
-27.2 b
-33.2 c
-26.9 d
-22.5 f
0.0 a
12.6 b
6.6 c
13.3 d
17.6 f
0.0 a
12.2 b
6.2 c
8.6 d
12.8 f
0.0 a
12.1 b
6.1 c
15.3 d
20.2 f
0.0 a
12.3 b
6.9 c
12.7 d
17.0 f
0.0 a 0.0 a 0.0 a
13.2 b
5.8 c
19.7 d
24.4 f
0.0 a
10.6 b
5.5 c
11.9 d
16.1 f
0.0 a
11.0 b
5.9 c
18.6 d
23.2 f
0.0 a
16.3 f
 
B3LYP 0.0 a
5.7 b
0.6 c
-14.9 d
-12.1 f
0.0 a
19.6 b
10.7 c
11.8 d
18.6 f
0.0 a
13.7 b
8.8 c
11.7 d
17.7 f
0.0 a
13.6 b
6.9 c
6.0 d
9.4 f
0.0 a
9.6 b
4.6 c
6.2 d
8.4 f
0.0 a
9.6 b
4.4 c
10.3 d
12.9 f
0.0 a
10.4 b
5.2 c
11.2 d
13.7 f
0.0 a
10.8 b
5.3 c
7.2 d
9.1 f
0.0 a
10.7 b
5.2 c
14.0 d
16.7 f
0.0 a
9.7 b
4.9 c
11.3 d
14.0 f
0.0 a
9.3 b
5.1 c
10.8 d
13.5 f
0.0 a
10.0 b
4.9 c
15.2 f
0.0 a
9.9 b
3.3 c
16.8 d
19.9 f
0.0 a
8.8 b
4.2 c
10.5 d
12.6 f
0.0 a
9.5 b
5.2 c
17.5 d
20.1 f
0.0 a
8.7 b
4.6 c
10.8 d
12.8 f
 
B3LYPultrafine   0.0 a     0.0 a
9.5 b
4.5 c
6.2 d
8.3 f
0.0 a 0.0 a
11.2 d
13.7 f
0.0 a     0.0 a 0.0 a 0.0 a 0.0 a
8.7 b
10.5 d
12.5 f
0.0 a 0.0 a
8.6 b
4.5 c
10.8 d
12.8 f
 
B3PW91 0.0 a
5.4 b
0.4 c
-14.0 d
-12.1 f
0.0 a
21.9 b
12.0 c
14.0 d
21.4 f
0.0 a
15.4 b
9.9 c
19.5 f
0.0 a
14.9 b
7.2 c
7.1 d
10.5 f
0.0 a
10.5 b
4.8 c
6.3 d
8.6 f
0.0 a
10.5 b
4.7 c
10.6 d
13.3 f
0.0 a
11.2 b
5.3 c
11.6 d
14.4 f
0.0 a
11.8 b
5.8 c
8.5 d
11.0 f
0.0 a
11.7 b
5.7 c
15.2 d
18.3 f
0.0 a
9.9 b
4.7 c
10.7 d
13.3 f
0.0 a 0.0 a 0.0 a
10.8 b
3.7 c
17.3 d
20.4 f
0.0 a
9.3 b
4.3 c
10.9 d
13.0 f
0.0 a
10.2 b
5.2 c
17.5 d
20.2 f
0.0 a  
mPW1PW91 0.0 a
5.8 b
1.0 c
-12.7 d
-10.1 f
0.0 a
28.0 b
18.2 c
21.0 d
29.6 f
0.0 a
16.2 b
10.8 c
14.6 d
22.2 f
0.0 a
15.6 b
7.9 c
8.4 d
12.6 f
0.0 a
16.2 b
10.6 c
12.7 d
15.7 f
0.0 a
16.2 b
10.5 c
17.0 d
20.6 f
0.0 a
16.9 b
11.1 c
17.9 d
21.6 f
0.0 a
17.5 b
11.6 c
14.8 d
18.1 f
0.0 a
12.3 b
6.5 c
16.6 d
20.5 f
0.0 a
10.4 b
5.3 c
11.8 d
15.0 f
0.0 a 0.0 a 0.0 a
16.8 b
9.7 c
23.9 d
27.9 f
0.0 a
9.9 b
5.0 c
12.1 d
14.9 f
0.0 a
10.9 b
5.9 c
18.7 d
22.0 f
0.0 a  
M06-2X 0.0 a  
  b
  c
  d
  f
 
  b
  c
  f
                       
PBEPBE 0.0 a
6.8 b
0.5 c
-14.8 d
-10.9 f
0.0 a
22.6 b
11.8 c
14.5 d
23.5 f
0.0 a
16.5 b
9.8 c
13.1 d
21.4 f
0.0 a
16.2 b
7.6 c
7.7 d
12.9 f
0.0 a
11.8 b
5.3 c
6.6 d
10.7 f
0.0 a
11.8 b
5.1 c
10.6 d
15.1 f
0.0 a
12.9 b
6.1 c
11.7 d
16.2 f
0.0 a
13.3 b
6.3 c
8.7 d
12.7 f
0.0 a
13.3 b
6.4 c
15.2 d
19.9 f
0.0 a
11.4 b
5.3 c
10.9 d
15.4 f
0.0 a 0.0 a 0.0 a
12.0 b
4.0 c
17.0 d
22.1 f
0.0 a
10.9 b
4.9 c
10.7 d
14.7 f
0.0 a
11.6 b
5.8 c
17.5 d
21.9 f
0.0 a  
PBEPBEultrafine   0.0 a     0.0 a
11.7 b
5.2 c
6.7 d
10.7 f
0.0 a 0.0 a 0.0 a     0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a  
PBE1PBE 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
11.7 b
6.0 c
12.4 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a  
HSEh1PBE 0.0 a 0.0 a
23.5 b
13.4 c
17.2 d
26.6 f
0.0 a 0.0 a 0.0 a
11.8 b
6.1 c
12.6 f
0.0 a 0.0 a
12.7 b
6.7 c
18.6 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
10.8 b
5.6 c
17.1 f
0.0 a 0.0 a  
TPSSh 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
10.5 b
4.7 c
4.2 d
6.7 f
0.0 a 0.0 a
11.1 b
5.2 c
9.3 d
12.3 f
0.0 a 0.0 a 0.0 a
9.8 b
4.6 c
8.4 d
11.1 f
0.0 a 0.0 a 0.0 a 0.0 a
9.3 b
4.2 c
8.6 d
10.9 f
0.0 a 0.0 a  
wB97X-D 0.0 a 0.0 a 0.0 a
16.6 b
12.2 c
17.4 d
27.2 f
0.0 a 0.0 a
12.3 b
7.6 c
12.0 d
17.5 f
0.0 a 0.0 a
13.4 b
8.3 c
17.7 d
0.0 a 0.0 a
13.7 b
8.5 c
21.2 d
0.0 a 0.0 a 0.0 a
13.1 b
8.1 c
19.7 d
0.0 a
13.4 b
8.3 c
17.7 d
0.0 a
11.9 b
7.7 c
17.5 d
0.0 a 0.0 a
11.8 b
8.0 c
17.7 d
 
B97D3 0.0 a 0.0 a
24.2 b
13.8 c
16.2 d
26.9 f
0.0 a 0.0 a 0.0 a
14.6 b
7.9 c
10.4 d
16.7 f
0.0 a 0.0 a
15.4 b
8.5 c
15.1 d
21.8 f
0.0 a 0.0 a
15.6 b
8.6 c
18.0 d
24.9 f
0.0 a 0.0 a
14.1 b
8.4 c
14.5 d
21.3 f
0.0 a
14.8 b
8.0 c
16.4 d
22.7 f
0.0 a 0.0 a
13.4 b
7.3 c
14.0 d
20.1 f
0.0 a 0.0 a
13.5 b
7.8 c
14.4 d
20.5 f
 
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 0.0 a
7.8 b
4.0 c
-5.7 d
-2.0 f
0.0 a
25.1 b
18.4 c
18.0 d
29.7 f
0.0 a
21.6 b
16.9 c
19.8 d
30.2 f
0.0 a
20.4 b
14.9 c
13.7 d
22.1 f
0.0 a
19.5 b
14.9 c
14.4 d
22.3 f
0.0 a
14.2 c
22.1 d
30.1 f
0.0 a 0.0 a
23.4 b
18.0 c
14.6 d
23.8 f
0.0 a
21.6 b
16.4 c
30.6 d
39.8 f
0.0 a
19.7 b
15.4 c
20.0 d
29.4 f
0.0 a 0.0 a
22.3 b
16.8 c
41.0 f
0.0 a
20.2 b
13.8 c
38.0 d
40.4 f
0.0 a
14.4 c
32.5 f
0.0 a 0.0 a
32.8 f
 
MP2=FULL 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
20.2 b
15.6 c
14.7 d
22.9 f
0.0 a
19.7 b
14.8 c
22.9 d
31.1 f
0.0 a
22.7 b
17.1 c
36.1 d
35.9 f
0.0 a
23.7 b
15.1 d
24.5 f
0.0 a
21.8 b
16.7 c
31.3 d
40.8 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
34.9 f
0.0 a 0.0 a  
MP3         0.0 a
14.9 b
10.9 c
13.2 d
19.1 f
  0.0 a         0.0 a 0.0 a        
MP3=FULL   0.0 a     0.0 a
15.5 b
11.5 c
13.6 d
19.8 f
  0.0 a
17.8 b
12.9 c
24.1 d
31.2 f
  0.0 a 0.0 a 0.0 a       0.0 a    
MP4   0.0 a     0.0 a       0.0 a     0.0 a 0.0 a   0.0 a    
MP4=FULL   0.0 a             0.0 a                
B2PLYP 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
13.2 b
8.4 c
13.4 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
12.7 b
8.0 c
15.4 d
20.0 f
0.0 a 0.0 a  
B2PLYP=FULL 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a  
Configuration interaction CID   0.0 a 0.0 a 0.0 a 0.0 a
13.0 b
9.6 c
13.1 d
17.3 f
    0.0 a                  
CISD   0.0 a 0.0 a 0.0 a 0.0 a
13.1 b
9.7 c
19.1 d
17.3 f
    0.0 a                  
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   0.0 a
22.8 b
16.3 c
27.4 f
0.0 a 0.0 a 0.0 a 0.0 a
19.8 d
25.5 f
0.0 a
22.9 d
29.7 f
0.0 a 0.0 a
27.6 d
34.3 f
    0.0 a 0.0 a        
QCISD(T)         0.0 a     0.0 a       0.0 a 0.0 a        
QCISD(T)=FULL             0.0 a                    
Coupled Cluster CCD   0.0 a 0.0 a 0.0 a 0.0 a
14.7 b
10.9 c
13.5 d
19.0 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a   0.0 a 0.0 a   0.0 a    
CCSD         0.0 a         0.0 a   0.0 a 0.0 a        
CCSD=FULL         0.0 a                        
CCSD(T)         0.0 a 0.0 a 0.0 a 0.0 a   0.0 a   0.0 a 0.0 a   0.0 a    
CCSD(T)=FULL                         0.0 a        
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 0.0 a
8.3 b
8.5 c
9.7 d
10.8 f
0.0 a
7.7 b
7.5 c
12.0 d
12.8 f
0.0 a
9.5 b
7.1 c
9.5 d
9.9 f
0.0 a
8.3 b
6.2 c
10.3 d
10.3 f
0.0 a
10.0 b
6.7 c
9.6 d
10.9 f
0.0 a
10.6 b
7.1 c
9.5 d
10.8 f
    0.0 a
6.6 b
4.1 c
13.6 d
13.4 f
density functional B1B95
NC
NC
NC
NC

NC
NC
NC
NC
             
B3LYP 0.0 a
10.9 b
8.4 c
4.8 d
7.3 f
0.0 a
10.2 b
8.1 c
7.6 d
10.2 f
0.0 a
12.2 b
7.0 c
3.8 d
5.7 f
0.0 a
10.8 b
6.3 c
6.0 d
8.0 f
0.0 a
12.5 b
6.6 c
3.1 d
6.2 f
0.0 a
12.7 b
6.6 c
2.5 d
5.4 f
    0.0 a
8.8 b
4.3 c
10.3 d
12.4 f
PBEPBE                 0.0 a
10.9 b
5.1 c
10.3 d
14.4 f
wB97X-D 0.0 a 0.0 a   0.0 a 0.0 a 0.0 a      
Moller Plesset perturbation MP2 0.0 a
18.0 b
16.6 c
17.9 d
26.3 f
0.0 a
20.5 b
18.1 c
21.1 d
30.5 f
0.0 a
22.0 b
18.0 c
19.2 d
28.4 f
0.0 a
23.7 b
19.8 c
20.8 d
30.7 f
0.0 a
20.0 b
15.0 c
16.5 d
26.6 f
0.0 a
21.4 b
16.0 c
16.9 d
26.8 f
    0.0 a
19.2 b
14.7 c
23.5 d
32.8 f

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 f
 
MP2FC// B3LYP/6-31G*   0.0 a
20.1 b
13.5 c
31.9 d
40.7 f
 
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a
41.7 d
41.4 f
0.0 a
23.1 b
17.5 c
45.2 f
MP4// HF/6-31G*   0.0 a
16.6 b
10.6 c
30.8 d
37.7 f
 
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 f
 
CCSD(T)// HF/6-31G*   0.0 a
17.8 b
11.5 c
31.5 d
39.2 f
 
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 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.