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

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

Isomers of C4H11N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C(CH3)3NH2 75649 2-Propanamine, 2-methyl- 0.0 sketch of 2-Propanamine, 2-methyl-
b CH3C(NH2)HCH2CH3 13952846 2-Butanamine 14.4 sketch of 2-Butanamine
c C(NH2)H2C(CH3)HCH3 78819 1-Propanamine, 2-methyl- 22.1 sketch of 1-Propanamine, 2-methyl-
d C(NH2)H2CH2CH2CH3 109739 1-Butanamine 25.7 sketch of 1-Butanamine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-11.7 b
-16.3 c
PM3 0.0 a
10.9 b
11.8 c
PM6 0.0 a
28.5 b
31.6 c
28.7 d
MNDOd 0.0 a
-18.4 b
-14.0 c
composite G2
NC
G3 0.0 a
24.6 b
32.4 c
G3B3 0.0 a
18.7 b
26.3 c
G3MP2 0.0 a
24.2 b
31.9 c
41.5 d
G4 0.0 a
19.3 b
26.7 c
36.3 d
CBS-Q 0.0 a
20.3 b
27.4 c
Group additivity gaw
-108.0 b
molecular mechanics MM3
-106.1 b
-100.8 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
11.4 b
16.3 c
12.7 d
0.0 a
17.2 b
20.9 c
24.7 d
0.0 a
17.2 b
20.9 c
24.7 d
0.0 a
11.8 b
17.8 c
18.7 d
  0.0 a
10.4 b
17.1 c
16.8 d
  0.0 a
10.1 b
16.4 c
16.9 d
0.0 a
10.5 b
17.1 c
17.2 d
0.0 a
9.8 b
16.4 c
15.8 d
0.0 a
9.4 b
15.9 c
16.0 d
0.0 a
10.6 b
17.3 c
16.5 d
0.0 a
9.1 b
15.9 c
15.6 d
0.0 a
9.3 b
15.9 c
16.1 d
0.0 a
8.7 b
15.5 c
15.1 d
0.0 a
9.1 b
15.9 c
15.6 d
density functional LSDA 0.0 a
15.9 b
16.7 c
20.0 d
0.0 a
20.3 b
19.5 c
37.8 d
0.0 a
20.3 b
19.5 c
37.8 d
0.0 a
14.8 b
17.2 c
30.8 d
0.0 a
14.6 b
22.0 c
29.5 d
0.0 a
14.9 b
22.5 c
30.2 d
0.0 a
14.3 b
22.4 c
31.8 d
0.0 a
14.9 b
22.3 c
31.9 d
0.0 a
15.6 b
23.1 c
33.0 d
0.0 a
15.0 b
22.0 c
30.4 d
  0.0 a
14.6 b
22.3 c
29.8 d
0.0 a
13.4 b
21.1 c
30.7 d
0.0 a
13.2 b
20.5 c
31.4 d
  0.0 a
13.4 b
21.1 c
30.7 d
BLYP 0.0 a
11.8 b
16.7 c
11.6 d
0.0 a
15.1 b
21.4 c
22.1 d
0.0 a
15.1 b
21.4 c
22.1 d
0.0 a
10.8 b
17.9 c
17.3 d
0.0 a
392.4 b
399.5 c
398.1 d
0.0 a
10.0 b
17.2 c
15.9 d
0.0 a
8.9 b
16.5 c
16.6 d
0.0 a
9.2 b
16.3 c
16.0 d
0.0 a
10.0 b
17.3 c
17.1 d
0.0 a
10.2 b
16.8 c
16.1 d
  0.0 a
10.2 b
17.5 c
16.2 d

  d
0.0 a
8.1 b
14.8 c
 
  d
B1B95 0.0 a
12.1 b
17.0 c
7.8 d
0.0 a
18.4 b
23.0 c
31.2 d
0.0 a
18.4 b
23.0 c
31.2 d
0.0 a
11.9 b
18.6 c
25.3 d
0.0 a
10.7 b
17.7 c
19.5 d
0.0 a
11.1 b
18.2 c
21.5 d
0.0 a
10.5 b
17.8 c
23.3 d
0.0 a
11.0 b
17.7 c
24.1 d
0.0 a
11.6 b
18.6 c
24.7 d
0.0 a
10.7 b
17.5 c
  0.0 a
10.9 b
18.1 c
20.0 d
0.0 a
9.9 b
17.2 c
20.1 d
0.0 a
9.5 b
16.3 c
  0.0 a
9.9 b
17.2 c
20.1 d
B3LYP 0.0 a
12.2 b
16.9 c
13.0 d
0.0 a
16.2 b
21.8 c
24.5 d
0.0 a
16.2 b
21.8 c
24.5 d
0.0 a
11.3 b
18.1 c
18.8 d
0.0 a
10.2 b
17.2 c
16.9 d
0.0 a
10.5 b
17.7 c
17.5 d
0.0 a
9.7 b
17.1 c
18.3 d
0.0 a
10.0 b
16.8 c
17.9 d
0.0 a
10.7 b
17.8 c
18.9 d
0.0 a
10.4 b
17.1 c
17.3 d
0.0 a
9.0 b
15.9 c
0.0 a
10.4 b
17.6 c
17.3 d
0.0 a
9.0 b
16.2 c
17.1 d
0.0 a
8.9 b
15.7 c
17.8 d

NC
0.0 a
9.0 b
16.2 c
17.1 d
B3LYPultrafine         0.0 a
10.3 b
17.2 c
16.9 d
                     
B3PW91 0.0 a
11.9 b
16.5 c
11.9 d
0.0 a
17.2 b
22.1 c
25.4 d
0.0 a
17.2 b
22.1 c
25.4 d
0.0 a
11.7 b
18.0 c
18.8 d
0.0 a
10.4 b
17.2 c
17.0 d
0.0 a
10.8 b
17.7 c
17.7 d
0.0 a
10.1 b
17.2 c
18.5 d
0.0 a
10.4 b
17.0 c
18.3 d
0.0 a
11.1 b
18.0 c
19.2 d
0.0 a
10.3 b
16.9 c
17.1 d
  0.0 a
10.6 b
17.6 c
17.2 d
0.0 a
9.2 b
16.1 c
17.0 d
0.0 a
9.1 b
15.7 c
  0.0 a
9.2 b
16.1 c
17.0 d
mPW1PW91 0.0 a
12.4 b
17.0 c
13.1 d
0.0 a
18.1 b
22.9 c
22.5 d
0.0 a
17.9 b
22.7 c
27.2 d
0.0 a
12.2 b
18.5 c
20.2 d
0.0 a
11.1 b
17.9 c
13.7 d
0.0 a
11.5 b
18.4 c
14.5 d
0.0 a
10.9 b
17.9 c
15.5 d
0.0 a
11.2 b
17.8 c
15.2 d
0.0 a
11.8 b
18.7 c
20.8 d
0.0 a
10.9 b
17.5 c
18.4 d
  0.0 a
11.3 b
18.3 c
13.9 d
0.0 a
9.9 b
16.8 c
18.5 d
0.0 a
9.7 b
16.3 c
  0.0 a
9.9 b
16.8 c
18.5 d
PBEPBE 0.0 a
12.8 b
17.4 c
13.2 d
0.0 a
17.6 b
23.4 c
27.3 d
0.0 a
17.6 b
23.3 c
27.3 d
0.0 a
12.2 b
19.1 c
20.8 d
0.0 a
11.1 b
18.1 c
18.7 d
0.0 a
11.5 b
18.6 c
19.4 d
0.0 a
10.6 b
18.1 c
20.5 d
0.0 a
11.1 b
18.0 c
20.1 d
0.0 a
11.9 b
19.0 c
21.3 d
0.0 a
11.2 b
17.8 c
19.0 d
0.0 a
10.0 b
16.9 c
0.0 a
11.3 b
18.5 c
19.3 d
0.0 a
10.0 b
17.1 c
19.2 d
0.0 a
9.5 b
16.3 c
19.5 d

NC
0.0 a
10.0 b
17.1 c
19.2 d
PBEPBEultrafine        
  b
  c
  d
                     
Moller Plesset perturbation MP2 0.0 a
14.7 b
18.8 c
16.6 d
0.0 a
24.8 b
29.9 c
37.2 d
0.0 a
24.8 b
29.9 c
37.2 d
0.0 a
21.0 b
27.5 c
33.1 d
  0.0 a
19.6 b
26.6 c
33.0 d
  0.0 a
21.9 b
28.4 c
37.6 d
0.0 a
20.8 b
27.3 c
35.6 d
0.0 a
19.6 b
26.3 c
34.7 d
  0.0 a
19.8 b
26.3 c
32.8 d

NC

NC
 
NC
MP2=FULL
NC

NC

NC

NC
0.0 a
20.4 b
27.5 c
34.6 d
0.0 a
20.0 b
27.0 c
33.8 d
0.0 a
19.6 b
27.1 c
36.4 d
0.0 a
22.2 b
28.7 c
38.1 d
0.0 a
21.1 b
27.6 c
36.1 d

NC
 
NC
       
MP3         0.0 a
17.0 b
24.0 c
1973.9 d
                     
MP4  
NC
   
NC
                     
Configuration interaction CID  
NC

NC

NC
0.0 a
15.2 b
22.1 c
25.6 d
   
NC
               
CISD  
NC

NC

NC
0.0 a
22.2 c
25.7 d
   
NC
               
Quadratic configuration interaction QCISD
NC
0.0 a
22.4 b
27.3 c
33.6 d

NC

NC

  d
   
NC
               
Coupled Cluster CCD
NC

NC

NC

NC
0.0 a
16.6 b
23.5 c
28.0 d

NC

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
10.9 b
16.5 c
20.2 d
0.0 a
10.5 b
16.2 c
19.6 d
0.0 a
10.9 b
17.7 c
19.1 d
0.0 a
10.3 b
16.9 c
18.0 d
0.0 a
10.4 b
16.6 c
18.4 d
0.0 a
10.5 b
16.7 c
18.6 d
density functional B1B95 0.0 a
10.8 b
15.8 c
25.3 d
0.0 a
10.7 b
16.7 c
22.5 d

NC

NC

NC

NC
B3LYP 0.0 a
10.9 b
16.2 c
20.2 d
0.0 a
11.2 b
16.4 c
20.1 d
0.0 a
10.3 b
17.5 c
19.5 d
0.0 a
10.4 b
17.4 c
19.1 d
0.0 a
10.7 b
17.3 c
19.5 d
0.0 a
10.7 b
17.4 c
19.5 d
Moller Plesset perturbation MP2 0.0 a
21.6 b
26.9 c
37.2 d
0.0 a
21.4 b
27.2 c
38.2 d
0.0 a
23.5 b
29.9 c
40.3 d
0.0 a
24.1 b
31.0 c
41.8 d
0.0 a
21.5 b
27.1 c
36.6 d
0.0 a
21.8 b
27.4 c
37.1 d

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
25.2 b
32.4 c
 
MP2FC// B3LYP/6-31G* 0.0 a
19.3 b
26.0 c
 
MP2FC// MP2FC/6-31G*   0.0 a
19.3 b
25.5 c
MP4// HF/6-31G* 0.0 a
22.4 b
29.7 c
 
Coupled Cluster CCSD// HF/6-31G* 0.0 a
22.0 b
29.3 c
 
CCSD(T)// HF/6-31G* 0.0 a
23.5 b
30.8 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.