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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C4H11N

2015 06 30 15:39
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 C(NH2)H2C(CH3)HCH3 78819 1-Propanamine, 2-methyl-   sketch of 1-Propanamine, 2-methyl-
c C(NH2)H2CH2CH2CH3 109739 1-Butanamine   sketch of 1-Butanamine
d NH(C2H5)2 109897 diethylamine   sketch of diethylamine
e CH3C(NH2)HCH2CH3 13952846 2-Butanamine   sketch of 2-Butanamine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2
NC
NC
G3 0.0 a
26.4 b
3337.6 c
49.9 d
19.2 e
G3B3 0.0 a
26.0 b
35.1 c
49.9 d
18.5 e
G3MP2 0.0 a
25.9 b
34.0 c
18.8 e
CBS-Q 0.0 a
27.1 b
2741.4 c
51.5 d
20.1 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
16.4 b
12.8 c
10.3 d
11.4 e
0.0 a
20.5 b
24.2 c
36.3 d
16.8 e
0.0 a
20.5 b
24.2 c
36.3 d
16.8 e
0.0 a
17.2 b
18.1 c
36.6 d
11.6 e
0.0 a
16.4 b
15.9 c
22.9 d
9.8 e
0.0 a
16.8 b
16.3 c
28.9 d
10.2 e
0.0 a
16.6 b
16.8 c
31.3 d
9.9 e
0.0 a
16.2 b
16.4 c
25.2 d
9.9 e
0.0 a
16.9 b
16.8 c
29.8 d
10.4 e
0.0 a
16.2 b
15.4 c
27.2 d
9.7 e
0.0 a
15.7 b
9.3 e
0.0 a
15.8 b
15.6 c
30.2 d
9.4 e
0.0 a
17.1 b
16.2 c
28.1 d
10.4 e
0.0 a
15.7 b
15.2 c
28.5 d
9.0 e
0.0 a
15.7 b
15.6 c
32.2 d
9.1 e
0.0 a
15.3 b
14.7 c
29.0 d
8.6 e
0.0 a
15.7 b
15.2 c
9.0 e
density functional LSDA 0.0 a
16.9 b
20.3 c
15.9 d
15.9 e
0.0 a
19.4 b
37.3 c
41.7 d
20.1 e
0.0 a
19.4 b
37.3 c
41.7 d
20.1 e
0.0 a
17.1 b
30.3 c
40.2 d
14.8 e
0.0 a
21.9 b
29.3 c
32.1 d
14.5 e
0.0 a
22.3 b
29.9 c
38.1 d
14.8 e
0.0 a
22.1 b
31.2 c
42.7 d
14.0 e
0.0 a
22.0 b
31.5 c
38.3 d
14.8 e
0.0 a
22.8 b
32.6 c
43.9 d
15.5 e
0.0 a
22.0 b
30.3 c
38.6 d
15.0 e
    0.0 a
22.2 b
29.7 c
38.4 d
14.6 e
0.0 a
20.9 b
30.3 c
42.2 d
13.4 e
0.0 a
20.2 b
30.8 c
45.1 d
13.0 e
  0.0 a
20.9 b
30.3 c
13.4 e
SVWN   0.0 a
20.2 b
38.1 c
42.6 d
21.0 e
    0.0 a
22.6 b
29.9 c
32.8 d
15.2 e
  0.0 a
23.0 b
32.1 c
43.6 d
14.9 e
        0.0 a
22.3 b
32.2 c
14.9 e
         
BLYP 0.0 a
16.9 b
11.9 c
5.9 d
11.8 e
0.0 a
21.0 b
21.8 c
23.3 d
14.6 e
0.0 a
21.0 b
21.8 c
23.3 d
14.6 e
0.0 a
17.6 b
16.9 c
24.2 d
10.5 e
0.0 a
17.0 b
15.6 c
18.1 d
9.9 e
0.0 a
17.0 b
15.7 c
23.4 d
9.8 e
0.0 a
16.2 b
16.2 c
27.3 d
8.6 e
0.0 a
16.0 b
15.7 c
21.5 d
9.0 e
0.0 a
17.0 b
16.8 c
26.7 d
9.8 e
0.0 a
16.7 b
16.1 c
23.9 d
10.1 e
    0.0 a
17.4 b
16.3 c
24.3 d
10.1 e
0.0 a
15.3 b
15.1 c
26.1 d
8.0 e
0.0 a
14.5 b
30.6 d
7.7 e
  0.0 a
15.3 b
15.1 c
8.0 e
B1B95 0.0 a
17.6 b
8.3 c
5.9 d
12.3 e
0.0 a
22.7 b
30.8 c
39.5 d
18.3 e
0.0 a
22.7 b
30.8 c
39.5 d
18.3 e
0.0 a
18.2 b
25.0 c
39.1 d
11.6 e
0.0 a
17.7 b
19.3 c
25.8 d
10.5 e
0.0 a
18.2 b
21.3 c
76.1 d
10.8 e
0.0 a
17.6 b
22.9 c
37.6 d
10.2 e
0.0 a
17.5 b
23.8 c
32.8 d
10.7 e
0.0 a
18.4 b
24.5 c
37.9 d
11.3 e
0.0 a
17.6 b
32.1 d
10.6 e
    0.0 a
18.3 b
20.0 c
32.1 d
10.9 e
0.0 a
17.1 b
19.9 c
33.9 d
9.6 e
0.0 a
16.2 b
37.2 d
9.1 e
  0.0 a
17.1 b
19.9 c
9.6 e
B3LYP 0.0 a
17.1 b
13.3 c
8.7 d
12.2 e
0.0 a
21.4 b
24.1 c
29.1 d
15.7 e
0.0 a
21.4 b
24.1 c
29.1 d
15.7 e
0.0 a
17.7 b
18.4 c
29.4 d
11.0 e
0.0 a
17.0 b
16.6 c
20.8 d
10.0 e
0.0 a
17.5 b
17.2 c
26.7 d
10.3 e
0.0 a
16.8 b
17.8 c
30.4 d
9.4 e
0.0 a
16.6 b
17.5 c
24.8 d
9.7 e
0.0 a
17.5 b
18.5 c
30.0 d
10.4 e
0.0 a
17.0 b
17.2 c
26.6 d
10.3 e
0.0 a
15.7 b
8.8 e
0.0 a
16.6 b
17.6 c
31.2 d
9.5 e
0.0 a
17.4 b
17.2 c
27.0 d
10.2 e
0.0 a
16.0 b
16.8 c
29.1 d
8.8 e
0.0 a
15.4 b
17.3 c
33.2 d
8.6 e
0.0 a
15.9 b
16.9 c
31.0 d
8.8 e
0.0 a
16.0 b
16.8 c
8.8 e
B3LYPultrafine         0.0 a
17.1 b
16.6 c
20.9 d
10.3 e
                0.0 a
29.1 d
  0.0 a
15.5 b
16.5 c
30.6 d
8.7 e
 
B3PW91 0.0 a
16.7 b
12.2 c
9.9 d
11.9 e
0.0 a
21.5 b
24.9 c
34.4 d
16.7 e
0.0 a
21.5 b
24.9 c
34.4 d
16.7 e
0.0 a
17.4 b
18.4 c
32.3 d
11.3 e
0.0 a
17.0 b
16.7 c
23.3 d
10.2 e
0.0 a
17.5 b
17.4 c
29.4 d
10.5 e
0.0 a
16.9 b
18.1 c
32.7 d
9.8 e
0.0 a
16.8 b
17.9 c
27.4 d
10.2 e
0.0 a
17.7 b
18.9 c
32.7 d
10.8 e
0.0 a
16.8 b
16.9 c
28.8 d
10.2 e
    0.0 a
17.3 b
17.1 c
29.2 d
10.4 e
0.0 a
15.9 b
16.8 c
31.2 d
9.0 e
0.0 a
15.4 b
34.4 d
8.7 e
  0.0 a
15.9 b
16.8 c
9.0 e
mPW1PW91 0.0 a
17.2 b
13.4 c
11.7 d
12.4 e
0.0 a
22.3 b
22.0 c
32.3 d
17.6 e
0.0 a
22.1 b
26.8 c
37.1 d
17.5 e
0.0 a
17.9 b
19.8 c
34.6 d
11.9 e
0.0 a
17.6 b
13.4 c
20.5 d
10.9 e
0.0 a
18.2 b
14.1 c
26.7 d
11.2 e
0.0 a
17.6 b
15.1 c
30.2 d
10.6 e
0.0 a
17.5 b
14.8 c
24.5 d
11.0 e
0.0 a
18.4 b
20.5 c
34.6 d
11.6 e
0.0 a
17.3 b
18.3 c
30.6 d
10.8 e
    0.0 a
18.1 b
13.8 c
26.2 d
11.1 e
0.0 a
16.6 b
18.2 c
32.9 d
9.7 e
0.0 a
16.0 b
36.1 d
9.4 e
  0.0 a
16.6 b
18.2 c
9.7 e
M06-2X     0.0 a
28.2 c
3093.1 d
  0.0 a
22.1 b
28.2 c
34.4 d
15.9 e
                       
PBEPBE 0.0 a
17.6 b
13.6 c
10.7 d
12.8 e
0.0 a
22.9 b
26.9 c
32.6 d
17.1 e
0.0 a
22.9 b
26.9 c
32.6 d
17.1 e
0.0 a
18.7 b
20.4 c
31.0 d
11.9 e
0.0 a
17.9 b
18.5 c
23.8 d
10.9 e
0.0 a
18.4 b
19.2 c
29.9 d
11.3 e
0.0 a
17.8 b
20.1 c
33.8 d
10.4 e
0.0 a
17.8 b
19.8 c
28.0 d
10.9 e
0.0 a
18.8 b
21.0 c
33.6 d
11.7 e
0.0 a
17.8 b
19.0 c
29.9 d
11.2 e
0.0 a
16.7 b
9.8 e
  0.0 a
18.3 b
19.2 c
30.0 d
11.2 e
0.0 a
16.9 b
19.0 c
32.5 d
9.8 e
0.0 a
16.0 b
19.1 c
35.8 d
9.2 e

NC
NC
0.0 a
16.9 b
19.0 c
9.8 e
PBEPBEultrafine         0.0 a
18.0 b
18.4 c
23.7 d
11.3 e
                       
PBE1PBE         0.0 a
18.5 b
19.9 c
27.1 d
11.7 e
                       
HSEh1PBE   0.0 a
23.5 b
29.1 c
38.9 d
18.7 e
    0.0 a
18.6 b
20.1 c
27.0 d
11.8 e
  0.0 a
18.8 b
21.8 c
36.8 d
11.6 e
            0.0 a
17.7 b
20.3 c
35.0 d
10.7 e
     
TPSSh         0.0 a
17.4 b
17.5 c
19.5 d
10.7 e
  0.0 a
17.2 b
18.7 c
28.3 d
10.2 e
    0.0 a
17.1 b
17.5 c
24.3 d
10.6 e
      0.0 a
16.4 b
17.5 c
26.8 d
9.6 e
     
wB97X-D     0.0 a
22.7 b
29.1 c
42.2 d
19.2 e
  0.0 a
19.4 b
22.5 c
31.6 d
13.6 e
  0.0 a
20.0 b
24.2 c
41.3 d
13.8 e
  0.0 a
20.1 b
24.9 c
40.6 d
14.5 e
    0.0 a
15.9 b
19.3 c
38.0 d
10.0 e
0.0 a
20.0 b
24.2 c
72.6 d
13.8 e
0.0 a
19.0 b
23.0 c
39.2 d
13.1 e
  0.0 a
19.1 b
23.0 c
40.5 d
12.9 e
 
B97D3   0.0 a
24.8 b
30.1 c
19.7 e
    0.0 a
19.9 b
22.3 c
13.7 e
      0.0 a
20.7 b
24.4 c
14.2 e
            0.0 a
18.4 b
22.3 c
12.0 e
 
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
Moller Plesset perturbation MP2 0.0 a
18.9 b
16.8 c
15.6 d
14.7 e
0.0 a
29.5 b
36.7 c
48.6 d
24.4 e
0.0 a
29.5 b
36.7 c
48.6 d
24.4 e
0.0 a
27.1 b
32.6 c
51.7 d
20.8 e
0.0 a
26.8 b
33.2 c
42.6 d
19.8 e
0.0 a
26.3 b
32.5 c
46.8 d
19.4 e
  0.0 a
28.2 b
37.0 c
49.7 d
21.7 e
0.0 a
27.1 b
35.2 c
52.9 d
20.8 e
0.0 a
26.2 b
34.4 c
49.3 d
19.6 e
  0.0 a
26.7 b
36.0 c
53.3 d
20.0 e
0.0 a
26.1 b
32.5 c
48.4 d
19.7 e

NC
NC

NC
NC
   
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
27.2 b
34.0 c
43.2 d
20.2 e
0.0 a
26.8 b
33.3 c
47.4 d
19.8 e
0.0 a
26.9 b
35.9 c
51.7 d
19.5 e
0.0 a
28.4 b
37.5 c
50.4 d
22.0 e
0.0 a
27.4 b
35.7 c
53.5 d
21.1 e

NC
NC
   
NC
NC
       
MP3         0.0 a
23.7 b
1973.4 c
38.9 d
16.8 e
                       
MP3=FULL         0.0 a
24.0 b
28.7 c
39.4 d
17.2 e
  0.0 a
23.5 b
29.9 c
46.3 d
16.5 e
                   
MP4  
NC
NC
   
NC
NC
                       
B2PLYP         0.0 a
20.8 b
23.1 c
29.2 d
13.9 e
                0.0 a
19.6 b
23.3 c
37.4 d
12.6 e
     
B2PLYP=FULLultrafine         0.0 a
16.9 b
22.5 d
10.2 e
                       
Configuration interaction CID  
NC
NC

NC
NC

NC
NC
0.0 a
21.8 b
25.0 c
33.9 d
15.0 e
   
NC
NC
                 
CISD  
NC
NC

NC
NC

NC
NC
0.0 a
21.9 b
25.2 c
33.8 d
   
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
Quadratic configuration interaction QCISD   0.0 a
26.9 b
33.1 c
43.7 d
22.0 e

NC
NC

NC
NC

NC
NC
   
NC
NC
                 
Coupled Cluster CCD  
NC
NC

NC
NC

NC
NC
0.0 a
23.2 b
27.4 c
37.6 d
16.4 e

NC
NC

NC
NC

NC
NC

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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
16.2 b
19.5 c
37.6 d
10.8 e
0.0 a
16.0 b
19.1 c
27.7 d
10.3 e
0.0 a
17.4 b
18.6 c
37.0 d
10.8 e
0.0 a
16.7 b
17.6 c
27.0 d
10.2 e
0.0 a
16.3 b
17.8 c
37.0 d
10.3 e
0.0 a
16.4 b
18.0 c
37.3 d
10.4 e
density functional B1B95 0.0 a
15.4 b
24.7 c
10.6 e
0.0 a
16.8 b
22.1 c
10.2 e
       
B3LYP 0.0 a
16.0 b
19.7 c
32.2 d
10.7 e
0.0 a
16.2 b
19.8 c
27.2 d
11.0 e
0.0 a
17.3 b
19.2 c
31.2 d
10.2 e
0.0 a
17.3 b
18.9 c
26.0 d
10.3 e
0.0 a
17.2 b
19.2 c
31.6 d
10.6 e
0.0 a
17.2 b
19.2 c
31.5 d
10.6 e
Moller Plesset perturbation MP2 0.0 a
26.6 b
36.7 c
56.0 d
21.3 e
0.0 a
27.0 b
37.6 c
50.1 d
21.1 e
0.0 a
29.8 b
40.1 c
60.1 d
23.5 e
0.0 a
30.8 b
41.3 c
54.6 d
24.0 e
0.0 a
26.8 b
36.2 c
56.4 d
21.4 e
0.0 a
27.2 b
36.7 c
57.0 d
21.7 e

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
26.4 b
19.8 e
   
MP2FC// B3LYP/6-31G* 0.0 a
25.8 b
19.1 e
   
MP2FC// MP2FC/6-31G*   0.0 a
25.2 b
19.1 e
0.0 a
23.8 b
17.2 e
MP4// HF/6-31G* 0.0 a
23.7 b
17.0 e
   
Coupled Cluster CCSD// HF/6-31G* 0.0 a
23.3 b
16.6 e
   
CCSD(T)// HF/6-31G* 0.0 a
24.8 b
18.1 e
   
CCSD// MP2FC/6-31G*     0.0 a
20.3 b
13.8 e
CCSD(T)// MP2FC/6-31G*     0.0 a
21.7 b
15.1 e
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.