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

Isomers of C3H9N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH(NH2)CH3 75310 2-Propanamine 0.0 sketch of 2-Propanamine
b NH2CH2CH2CH3 107108 1-Propanamine 13.6 sketch of 1-Propanamine
c N(CH3)3 75503 Trimethylamine 60.1 sketch of Trimethylamine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
66.0 c
PM3 0.0 a
26.9 c
MNDOd 0.0 a
56.8 c
composite G1 0.0 a
17.1 b
54.0 c
G2MP2 0.0 a
16.0 b
55.4 c
G2 0.0 a
16.0 b
55.5 c
G3 0.0 a
16.4 b
58.1 c
G3B3 0.0 a
17.0 b
58.2 c
G3MP2 0.0 a
59.3 c
G4 0.0 a
17.2 b
57.1 c
CBS-Q 0.0 a
354.9 b
57.2 c
molecular mechanics MM3 0.0 a
61.7 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 cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a
5.2 b
13.3 c
0.0 a
9.8 b
44.1 c
0.0 a
9.8 b
44.1 c
0.0 a
9.8 b
64.9 c
0.0 a
9.8 b
42.1 c
0.0 a
9.9 b
53.6 c
0.0 a
10.8 b
57.7 c
0.0 a
10.2 b
44.7 c
0.0 a
10.0 b
54.9 c
0.0 a
9.3 b
51.2 c
0.0 a
10.2 b
55.3 c
0.0 a
10.2 b
56.7 c
0.0 a
9.4 b
52.3 c
0.0 a
9.9 b
55.5 c
0.0 a
10.4 b
61.1 c
0.0 a
10.1 b
57.0 c
0.0 a
55.5 c

NC
0.0 a
10.0 b
56.9 c
density functional LSDA  
NC
   
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
     
BLYP 0.0 a
2.1 b
-1.1 c
0.0 a
8.1 b
25.2 c
0.0 a
8.1 b
25.2 c
0.0 a
8.2 b
39.2 c
0.0 a
7.5 b
27.8 c
0.0 a
7.9 b
39.2 c
0.0 a
10.1 b
48.4 c
0.0 a
8.8 b
37.0 c
0.0 a
9.0 b
0.0 a
7.5 b
37.2 c

NC

NC
0.0 a
7.9 b
39.9 c
0.0 a
9.2 b
48.7 c
0.0 a
10.2 b
54.7 c

NC
0.0 a
48.7 c
   
B1B95 0.0 a
-0.8 b
6.5 c
0.0 a
12.8 b
36.1 c
0.0 a
12.8 b
36.1 c
0.0 a
13.3 b
51.8 c
0.0 a
9.3 b
36.2 c
0.0 a
52.4 b
47.2 c
0.0 a
13.5 b
54.2 c
0.0 a
13.3 b
41.8 c
0.0 a
13.3 b
52.2 c
0.0 a
10.2 b
45.5 c

NC

NC
0.0 a
9.9 b
47.1 c
0.0 a
10.6 b
53.5 c
0.0 a
11.0 b
59.3 c
0.0 a
11.1 b
55.8 c
0.0 a
53.5 c
   
B3LYP 0.0 a
3.2 b
3.2 c
0.0 a
9.2 b
31.7 c
0.0 a
9.2 b
31.7 c
0.0 a
9.1 b
47.3 c
0.0 a
8.6 b
32.5 c
0.0 a
8.8 b
43.9 c
0.0 a
10.8 b
52.1 c
0.0 a
9.8 b
40.2 c
0.0 a
9.9 b
50.2 c
0.0 a
8.5 b
42.0 c
0.0 a
10.6 b
52.8 c
0.0 a
10.4 b
53.7 c
0.0 a
8.6 b
44.2 c
0.0 a
10.1 b
51.8 c
0.0 a
10.9 b
57.5 c
0.0 a
10.5 b
54.6 c
0.0 a
51.8 c

NC
 
B3LYPultrafine  
NC
    0.0 a
8.6 b
32.5 c

NC

NC

NC
   
NC

NC

NC

NC
NC

NC
0.0 a
10.6 b
54.6 c
     
B3PW91 0.0 a
2.8 b
7.6 c
0.0 a
9.2 b
38.3 c
0.0 a
9.2 b
38.3 c
0.0 a
8.8 b
52.4 c
0.0 a
8.5 b
36.8 c
0.0 a
8.7 b
48.4 c
0.0 a
10.4 b
55.2 c
0.0 a
9.6 b
43.4 c
0.0 a
9.7 b
53.8 c
0.0 a
8.4 b
46.7 c

NC

NC
0.0 a
8.4 b
48.1 c
0.0 a
9.7 b
55.0 c
0.0 a
10.3 b
59.4 c
0.0 a
10.1 b
57.2 c
0.0 a
55.0 c
   
mPW1PW91 0.0 a
3.4 b
8.6 c
0.0 a
5.9 b
39.7 c
0.0 a
9.9 b
39.6 c
0.0 a
9.4 b
54.2 c
0.0 a
5.1 b
37.8 c
0.0 a
5.3 b
49.5 c
0.0 a
7.2 b
56.2 c
0.0 a
6.3 b
43.9 c
0.0 a
10.3 b
54.4 c
0.0 a
8.8 b
47.8 c

NC

NC
0.0 a
4.9 b
48.9 c
0.0 a
6.3 b
55.6 c
0.0 a
10.8 b
60.1 c

NC
0.0 a
55.6 c
   
M06-2X
NC

NC
0.0 a
8.6 b
29.2 c

NC
0.0 a
11.7 b
33.0 c

NC

NC

NC

NC
0.0 a
10.8 b
41.4 c
 
NC

NC
0.0 a
11.9 b
49.6 c

NC
0.0 a
12.2 b
51.9 c
     
PBEPBE 0.0 a
2.4 b
3.5 c
0.0 a
9.6 b
31.2 c
0.0 a
9.6 b
31.2 c
0.0 a
9.1 b
45.1 c
0.0 a
8.5 b
32.4 c
0.0 a
8.8 b
44.2 c
0.0 a
11.1 b
52.5 c
0.0 a
9.9 b
40.2 c
0.0 a
10.1 b
50.6 c
0.0 a
8.4 b
42.6 c

  b

NC

NC
0.0 a
10.2 b
52.3 c
0.0 a
11.0 b
57.3 c
0.0 a
10.9 b
55.4 c
0.0 a
52.3 c

NC
 
PBEPBEultrafine  
NC
    0.0 a
8.6 b
32.6 c

NC

NC

NC
   
NC

NC

NC

NC

NC

NC
     
PBE1PBE
NC

NC

NC

NC
0.0 a
9.5 b
37.8 c

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
     
HSEh1PBE
NC
0.0 a
10.5 b
38.9 c

NC

NC
0.0 a
9.6 b
37.4 c

NC
0.0 a
11.8 b
56.2 c

NC

NC

NC

NC

NC

NC
0.0 a
10.9 b
55.4 c

NC

NC
     
TPSSh
NC

NC

NC

NC
0.0 a
8.2 b
26.3 c

NC
0.0 a
10.3 b
43.7 c

NC

NC
0.0 a
7.9 b
35.0 c

NC

NC

NC
0.0 a
9.5 b
43.5 c

NC

NC
     
wB97X-D
NC

NC
0.0 a
10.3 b
41.4 c

NC
0.0 a
10.2 b
39.0 c

NC
0.0 a
12.1 b
57.2 c

NC
0.0 a
11.5 b
54.6 c

NC

NC
0.0 a
11.6 b
57.9 c
0.0 a
12.1 b
57.2 c
0.0 a
11.4 b
55.8 c

NC
0.0 a
11.8 b
58.3 c
     
B97D3
NC
0.0 a
9.4 b
31.4 c

NC

NC
0.0 a
9.0 b
31.2 c

NC
0.0 a
11.4 b
50.2 c

NC
0.0 a
10.5 b
48.7 c

NC
0.0 a
11.3 b
51.1 c
0.0 a
10.8 b
52.3 c

NC
0.0 a
10.5 b
49.9 c

NC
0.0 a
11.1 b
52.8 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 cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
4.9 b
8.1 c
0.0 a
13.3 b
44.3 c
0.0 a
13.3 b
44.3 c
0.0 a
13.4 b
63.2 c
0.0 a
14.9 b
45.2 c
0.0 a
14.4 b
54.2 c

  b
0.0 a
16.3 b
51.1 c
0.0 a
15.2 b
60.7 c
0.0 a
15.1 b
53.4 c

NC
0.0 a
16.8 b
58.9 c
0.0 a
13.7 b
54.4 c
0.0 a
15.5 b
59.6 c

  b
  c
0.0 a
16.4 b
62.1 c
0.0 a
59.6 c

NC
 
MP2=FULL
NC
0.0 a
13.4 b
44.3 c

NC

NC
0.0 a
15.2 b
44.8 c
0.0 a
14.6 b
53.9 c
0.0 a
17.6 b
59.4 c
0.0 a
16.5 b
51.4 c
0.0 a
15.3 b
61.0 c
0.0 a
16.6 b
54.3 c

NC

NC
0.0 a
13.8 b
54.0 c
0.0 a
16.2 b
60.1 c

NC
0.0 a
17.4 b
63.7 c
 
NC
 
MP3         0.0 a
13.1 b
48.4 c
  0.0 a
-14.3 b
       
NC

NC
           
MP3=FULL  
NC

NC

NC
0.0 a
13.4 b
48.0 c

NC

NC
NC

NC

NC

NC
 
NC

NC

NC

NC
       
MP4  
NC
   
NC
     
NC
   
NC

NC

NC

NC
       
MP4=FULL  
NC
   
NC
     
NC
     
NC
 
NC
       
B2PLYP
NC

NC

NC

NC
0.0 a
11.0 b
37.2 c

NC

NC

NC

NC
0.0 a
10.9 b
46.4 c

NC

NC

NC
0.0 a
12.2 b
54.6 c

NC
0.0 a
12.8 b
57.4 c
     
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
     
Configuration interaction CID  
NC

NC

NC
0.0 a
12.6 b
45.5 c
   
NC
                     
CISD  
NC

NC

NC
0.0 a
12.6 b
44.9 c
   
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
12.3 b
41.0 c

NC
  0.0 a
13.0 b
45.6 c

NC
NC

NC
NC
0.0 a
14.2 b
50.7 c

NC
NC
0.0 a
12.9 b
52.7 c
 
NC

NC
0.0 a
13.1 b
58.2 c

NC
       
QCISD(T)        
NC
         
NC

NC

NC
           
QCISD(T)=FULL        
NC
 
NC
         
NC
 
NC
       
Coupled Cluster CCD  
NC

NC

NC
0.0 a
13.0 b
47.2 c

NC

NC

NC

NC

NC

NC

NC

NC
 
NC
       
CCSD         0.0 a
13.1 b
46.1 c
        0.0 a
12.9 b
53.1 c

NC
    0.0 a
13.1 b
58.5 c

NC
       
CCSD=FULL         0.0 a
13.4 b
45.6 c
        0.0 a
14.5 b
54.0 c
 
NC

NC

  c

NC
       
CCSD(T)        
NC

NC

NC

NC

NC

NC

NC

NC
   
NC
       
CCSD(T)=FULL        
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_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
12.1 b
64.2 c
0.0 a
12.3 b
42.0 c
0.0 a
11.3 b
67.6 c
0.0 a
11.2 b
46.5 c
0.0 a
10.8 b
68.4 c
0.0 a
10.8 b
68.7 c
    0.0 a
10.0 b
56.8 c
density functional B1B95 0.0 a
10.9 b
54.4 c
0.0 a
38.8 c
             
B3LYP 0.0 a
10.7 b
49.8 c
0.0 a
10.6 b
36.1 c
0.0 a
10.9 b
52.6 c
0.0 a
10.7 b
39.9 c
0.0 a
10.2 b
54.2 c
0.0 a
10.1 b
54.1 c
    0.0 a
10.3 b
53.7 c
PBEPBE                 0.0 a
10.7 b
54.2 c
wB97X-D
-84346.6 b

-84466.9 b

-84380.5 b

-84508.0 b

NC

NC
     
Moller Plesset perturbation MP2 0.0 a
16.1 b
64.3 c
0.0 a
17.3 b
49.0 c
0.0 a
17.2 b
67.2 c
0.0 a
18.3 b
52.6 c
0.0 a
15.5 b
67.2 c
0.0 a
15.6 b
67.3 c
    0.0 a
15.9 b
60.7 c

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
60.1 c
0.0 a
55.8 c
0.0 a
61.1 c
0.0 a
61.4 c
0.0 a
61.1 c
MP2FC// B3LYP/6-31G* 0.0 a
59.5 c
0.0 a
55.5 c
0.0 a
60.4 c
0.0 a
65.8 c
0.0 a
60.4 c
MP2FC// MP2FC/6-31G* 0.0 a
58.9 c
0.0 a
54.9 c
0.0 a
59.9 c
0.0 a
64.9 c
0.0 a
59.9 c
MP4// HF/6-31G* 0.0 a
57.3 c
0.0 a
53.7 c
0.0 a
58.7 c
  0.0 a
58.7 c
MP4// B3LYP/6-31G*   0.0 a
51.8 c
0.0 a
58.2 c
  0.0 a
58.2 c
MP4// MP2/6-31G* 0.0 a
57.1 c
  0.0 a
57.5 c
  0.0 a
57.5 c
Coupled Cluster CCSD// HF/6-31G*   0.0 a
53.8 c
     
CCSD(T)// HF/6-31G*   0.0 a
52.8 c
     
CCSD// B3LYP/6-31G* 0.0 a
57.7 c
0.0 a
53.4 c
     
CCSD(T)// B3LYP/6-31G* 0.0 a
57.3 c
0.0 a
52.4 c
     
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
58.7 c
  0.0 a
58.7 c
CCSD// MP2FC/6-31G* 0.0 a
57.2 c
    0.0 a
62.6 c
 
CCSD(T)// MP2FC/6-31G* 0.0 a
56.6 c
    0.0 a
61.9 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 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.