return to home page

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

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

Isomers of C6H14

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H14 75832 Butane, 2,2-dimethyl- 0.0 sketch of Butane, 2,2-dimethyl-
b C6H14 79298 Butane, 2,3-dimethyl- 6.2 sketch of Butane, 2,3-dimethyl-
c C6H14 107835 Pentane, 2-methyl- 9.4 sketch of Pentane, 2-methyl-
d C6H14 96140 Pentane, 3-methyl- 12.0 sketch of Pentane, 3-methyl-
e C6H14 110543 Hexane 17.1 sketch of Hexane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-5.0 b
-19.1 c
-15.2 d
-30.1 e
PM3 0.0 a
2.7 b
-2.6 c
0.4 d
-3.9 e
PM6
297.7 b
298.6 c
302.6 d
303.6 e
MNDOd 0.0 a
-7.0 b
-35.7 c
-29.0 d
-54.8 e
composite G1 0.0 a
10.6 b
15.2 c
18.4 d
24.2 e
G2MP2 0.0 a
10.8 b
15.3 c
18.5 d
24.1 e
G2 0.0 a
10.7 b
15.3 c
18.5 d
24.1 e
G3 0.0 a
11.2 b
15.3 c
18.6 d
23.7 e
G3B3 0.0 a
8.4 b
12.5 c
15.0 d
19.1 e
G3MP2 0.0 a
10.9 b
15.1 c
18.3 d
23.6 e
G4 0.0 a
8.3 b
12.9 c
15.4 d
19.8 e
Group additivity gaw 0.0 a
3.0 b
molecular mechanics MM3 0.0 a
8.7 b
7.7 c
12.6 d
9.4 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 cc-pV(T+d)Z
hartree fock HF 0.0 a
4.4 b
-3.4 c
1.5 d
-6.5 e
0.0 a
8.3 b
5.4 c
10.3 d
7.6 e
0.0 a
8.3 b
5.4 c
10.3 d
7.5 e
0.0 a
5.6 b
-1.1 c
4.1 d
-2.8 e
  0.0 a
5.1 b
-2.7 c
2.9 d
-5.4 e

  e
0.0 a
5.5 b
-2.4 c
3.5 d
-5.0 e
0.0 a
5.5 b
-2.3 c
3.4 d
-4.7 e
0.0 a
4.8 b
-3.2 c
2.4 d
-6.2 e
0.0 a
4.9 b
-3.0 c
2.8 d
-5.7 e
0.0 a
5.1 b
-3.0 c
2.7 d
-5.9 e
0.0 a
4.7 b
0.0 a
4.8 b
-2.9 c
2.9 d
-5.6 e
0.0 a
4.6 b
-3.8 c
2.1 d
-7.0 e
0.0 a
4.7 b
density functional LSDA 0.0 a
5.1 b
7.0 c
7.9 d
11.0 e
0.0 a
8.2 b
17.0 c
17.0 d
28.2 e
0.0 a
8.2 b
17.0 c
17.0 d
28.2 e
0.0 a
5.7 b
11.4 c
12.0 d
19.0 e
0.0 a
5.5 b
10.3 c
11.4 d
17.5 e
0.0 a
5.4 b
10.6 c
11.4 d
18.0 e
0.0 a
6.1 b
11.1 c
12.3 d
18.3 e
0.0 a
6.4 b
11.5 c
12.7 d
19.1 e
0.0 a
6.5 b
12.3 c
13.1 d
20.6 e
0.0 a
6.1 b
12.0 c
12.7 d
20.0 e
  0.0 a
5.0 b
9.8 c
10.7 d
17.1 e
0.0 a
5.5 b
10.8 c
11.7 d
18.3 e
0.0 a
5.7 b
12.0 c
12.8 d
20.5 e
  0.0 a
5.5 b
10.8 c
11.7 d
18.3 e
BLYP 0.0 a
3.2 b
-1.9 c
1.5 d
-3.6 e
0.0 a
4.4 b
1.7 c
5.6 d
3.0 e

NC
0.0 a
3.1 b
-1.5 c
2.5 d
-2.4 e
0.0 a
3.0 b
0.0 a
2.9 b
-2.2 c
2.0 d
-3.5 e
0.0 a
3.5 b
-2.1 c
2.5 d
-3.6 e
0.0 a
3.3 b
0.0 a
3.6 b
-1.9 c
2.4 d
-3.4 e
0.0 a
3.6 b
-0.7 c
3.2 d
-1.6 e
  0.0 a
2.5 b
-3.1 c
1.4 d
-4.6 e
0.0 a
2.8 b
-3.3 c
1.3 d
0.0 a
3.3 b
-1.3 c
2.9 d
-2.1 e
  0.0 a
2.8 b
-3.3 c
1.3 d
B1B95 0.0 a
3.4 b
-0.3 c
2.8 d
-1.8 e
0.0 a
6.7 b
10.2 c
12.4 d
16.2 e
0.0 a
6.7 b
10.2 c
12.4 d
16.2 e
0.0 a
4.4 b
3.5 c
6.3 d
4.6 e
0.0 a
4.4 b
2.6 c
5.8 d
3.1 e
0.0 a
4.4 b
2.8 c
5.9 d
3.4 e
0.0 a
5.1 b
3.3 c
6.6 d
4.1 e
0.0 a
5.2 b
3.9 c
7.2 d
5.0 e
0.0 a
4.9 b
4.0 c
7.0 d
5.3 e
0.0 a
4.4 b
2.8 c
5.9 d
3.4 e
  0.0 a
3.5 b
1.3 c
4.5 d
1.2 e
0.0 a
3.7 b
2.4 c
5.7 d
3.1 e
0.0 a
3.8 b
3.1 c
6.1 d
4.2 e
  0.0 a
3.7 b
2.4 c
5.7 d
3.1 e
B3LYP 0.0 a
3.6 b
-1.0 c
2.3 d
-2.2 e
0.0 a
5.6 b
4.1 c
7.9 d
6.7 e
0.0 a
5.6 b
4.1 c
7.9 d
6.6 e
0.0 a
3.8 b
-0.2 c
3.7 d
-0.5 e
0.0 a
3.6 b
-1.2 c
2.9 d
-2.1 e
0.0 a
3.5 b
-1.0 c
3.0 d
-1.8 e
0.0 a
4.0 b
3.5 d
-1.7 e
0.0 a
4.0 b
-1.1 c
3.4 d
-2.1 e
0.0 a
4.2 b
-0.3 c
3.8 d
-0.9 e
0.0 a
3.8 b
-0.3 c
3.7 d
-0.8 e
0.0 a
3.9 b
-0.6 c
3.7 d
-1.1 e
0.0 a
3.1 b
-2.0 c
2.5 d
-2.8 e
0.0 a
3.4 b
-1.7 c
2.6 d
-2.8 e
0.0 a
3.7 b
-0.3 c
3.9 d
-0.5 e
  0.0 a
3.4 b
-1.7 c
2.6 d
-2.8 e
B3LYPultrafine         0.0 a
4.0 b
-1.1 c
3.2 d
-1.9 e
                     
B3PW91 0.0 a
3.6 b
-1.9 c
1.9 d
-4.0 e
0.0 a
6.3 b
5.9 c
9.6 d
9.2 e
0.0 a
6.3 b
5.9 c
9.6 d
9.2 e
0.0 a
4.1 b
0.3 c
4.1 d
0.0 e
0.0 a
3.9 b
0.0 a
3.8 b
-0.4 c
3.5 d
-1.1 e
0.0 a
4.2 b
-0.2 c
3.9 d
-0.8 e
0.0 a
4.5 b
4.4 d
-0.4 e
0.0 a
4.7 b
0.9 c
4.7 d
0.7 e
0.0 a
3.9 b
-0.2 c
3.7 d
-0.9 e
  0.0 a
3.5 b
-1.2 c
2.9 d
-2.2 e
0.0 a
3.5 b
-1.1 c
3.0 d
-2.1 e
0.0 a
3.9 b
0.3 c
4.1 d
-0.0 e
  0.0 a
3.5 b
-1.1 c
3.0 d
-2.1 e
mPW1PW91 0.0 a
3.9 b
-0.7 c
2.8 d
-2.1 e
0.0 a
6.9 b
7.9 c
11.1 d
12.4 e
0.0 a
7.0 b
8.0 c
11.0 d
12.3 e
0.0 a
4.6 b
1.8 c
5.2 d
2.3 e
0.0 a
4.2 b
0.7 c
4.5 d
0.6 e
0.0 a
4.2 b
4.7 d
1.2 e
0.0 a
4.5 b
1.2 c
5.2 d
1.6 e
0.0 a
4.9 b
5.5 d
1.8 e
0.0 a
5.0 b
2.1 c
5.7 d
2.8 e
0.0 a
4.3 b
1.1 c
4.7 d
1.2 e
  0.0 a
3.9 b
0.1 c
4.0 d
0.1 e
0.0 a
9.5 b
0.3 c
4.3 d
0.1 e
0.0 a
4.2 b
1.4 c
5.0 d
1.8 e
  0.0 a
9.5 b
0.3 c
4.3 d
0.1 e
PBEPBE 0.0 a
3.8 b
0.1 c
3.0 d
-0.4 e
0.0 a
6.2 b
7.4 c
10.0 d
11.9 e
0.0 a
6.2 b
7.4 c
10.0 d
11.8 e
0.0 a
4.1 b
2.2 c
5.2 d
3.4 e
0.0 a
3.9 b
1.3 c
4.5 d
1.9 e
0.0 a
3.9 b
1.5 c
4.6 d
2.4 e
0.0 a
4.4 b
1.8 c
5.3 d
2.6 e
0.0 a
4.4 b
1.7 c
5.2 d
2.3 e
0.0 a
4.5 b
2.3 c
5.6 d
3.5 e
0.0 a
4.0 b
2.0 c
5.1 d
3.0 e
0.0 a
4.2 b
2.1 c
5.4 d
3.3 e
0.0 a
3.5 b
0.5 c
3.9 d
1.2 e
0.0 a
3.7 b
0.9 c
4.4 d
1.5 e
0.0 a
3.9 b
2.0 c
5.1 d
3.2 e
  0.0 a
3.7 b
0.9 c
4.4 d
1.5 e
PBEPBEultrafine         0.0 a
4.6 d
                     
Moller Plesset perturbation MP2 0.0 a
5.7 b
2.0 c
5.7 d
2.0 e
0.0 a
11.0 b
14.8 c
17.8 d
22.7 e
0.0 a
11.0 b
14.8 c
17.8 d
22.7 e
0.0 a
9.0 b
10.4 c
13.7 d
15.5 e

  e
0.0 a
9.1 b
11.0 c
14.3 d
16.7 e

  e
0.0 a
11.0 b
14.0 c
17.5 d
21.2 e
0.0 a
10.3 b
13.6 c
16.7 d
21.0 e
0.0 a
9.3 b
16.2 d
21.0 e
  0.0 a
9.2 b
11.8 c
15.0 d
18.2 e
       
MP2=FULL  
NC

NC

NC
0.0 a
9.8 b
11.6 c
15.2 d
17.5 e

NC

NC
0.0 a
11.3 b
14.5 c
17.9 d
21.9 e
0.0 a
10.5 b
14.1 c
17.1 d
21.7 e
   
NC
       
MP3         0.0 a
7.6 b
6.7 c
10.6 d
10.0 e
                     
Configuration interaction CID  
NC

NC

NC

NC

NC
 
NC
               
CISD  
NC

NC

NC

NC

NC
 
NC
               
Quadratic configuration interaction QCISD   0.0 a
9.9 b

NC

NC

NC

NC
NC

NC
NC
                 
Coupled Cluster CCD  
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 a
5.7 b
-0.1 c
5.4 d
-0.6 e
0.0 a
5.9 b
-0.1 c
5.9 d
-0.8 e
0.0 a
5.7 b
-1.3 c
4.2 d
-3.1 e
0.0 a
5.9 b
-1.6 c
4.3 d
-3.8 e
0.0 a
5.4 b
-1.2 c
3.9 d
-2.9 e
0.0 a
5.5 b
-1.1 c
4.1 d
-2.7 e
density functional B1B95 0.0 a
5.3 b
4.6 c
7.7 d
6.5 e
0.0 a
5.7 b
5.4 c
8.9 d
7.6 e
       
B3LYP 0.0 a
4.5 b
1.7 c
5.8 d
3.0 e
0.0 a
4.8 b
2.1 c
6.5 d
3.7 e
0.0 a
4.1 b
0.1 c
4.3 d
-0.1 e
0.0 a
4.5 b
0.1 c
4.7 d
-0.1 e
0.0 a
4.0 b
0.8 c
4.3 d
1.3 e
0.0 a
4.0 b
0.8 c
4.3 d
1.3 e
Moller Plesset perturbation MP2 0.0 a
10.2 b
14.9 c
17.6 d
22.7 e
0.0 a
10.8 b
15.6 c
19.1 d
23.9 e
0.0 a
11.6 b
16.7 c
25.2 e
0.0 a
12.9 b
17.4 c
21.1 d
26.5 e
0.0 a
9.3 b
14.0 c
16.3 d
22.1 e
0.0 a
9.5 b
14.3 c
16.6 d
22.6 e

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   0.0 a
18.4 b
7.6 c
17.8 d
29.9 e
0.0 a
25.2 b
15.8 c
17.8 d
32.6 e
  0.0 a
25.2 b
15.8 c
17.8 d
32.6 e
MP2FC// B3LYP/6-31G*   0.0 a
8.5 b
11.0 c
14.2 d
16.6 e
     
MP2FC// MP2FC/6-31G* 0.0 a
14.3 c
16.7 d

NC
NC
NC
  0.0 a
-499.4 b
15.3 c
17.7 d
24.0 e
 
MP4// MP2/6-31G* 0.0 a
9.3 c
12.2 d
       
Coupled Cluster CCSD// MP2FC/6-31G* 0.0 a
8.9 c
11.9 d
       
CCSD(T)// MP2FC/6-31G* 0.0 a
11.1 c
13.6 d
       
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.