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 C4H11N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NH(C2H5)2 109897 diethylamine   sketch of diethylamine
b C(CH3)3NH2 75649 2-Propanamine, 2-methyl- 0.0 sketch of 2-Propanamine, 2-methyl-
c CH3C(NH2)HCH2CH3 13952846 2-Butanamine 14.4 sketch of 2-Butanamine
d C(NH2)H2C(CH3)HCH3 78819 1-Propanamine, 2-methyl- 22.1 sketch of 1-Propanamine, 2-methyl-
e 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 b
-11.7 c
-16.3 d
PM3
0.0 b
12.9 c
14.2 d
7.9 e
MNDOd
0.0 b
-18.4 c
-14.0 d
composite G1 NC
G2MP2 NC
G2 NC
NC
G3 NC
NC
NC
NC
G3B3 NC
NC
NC
NC
G3MP2
0.0 b
19.1 c
26.2 d
34.5 e
G4 NC
NC
NC
NC
CBS-Q NC
NC
NC
NC
Group additivity gaw
-108.0 c
molecular mechanics MM3
-106.1 c
-100.8 d

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 daug-cc-pVTZ
hartree fock HF NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
23.3 a
0.0 b
10.0 c
16.7 d
16.4 e
NC
NC
NC
NC
31.6 a
0.0 b
10.1 c
16.9 d
17.3 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
30.7 a
0.0 b
9.7 c
16.3 d
16.4 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

0.0 b
9.1 c
15.9 d
15.6 e
29.2 a
0.0 b
8.6 c
15.4 d
15.1 e
density functional LSDA
NC
NC
NC

NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
 
BLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
17.9 a
0.0 b
9.8 c
16.9 d
15.4 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  e
 
B1B95 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 b
9.8 c
17.1 d
20.0 e
 
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
30.0 a
0.0 b
10.6 c
17.7 d
18.7 e
NC
NC
NC
NC

NC
NC
31.2 a
0.0 b
9.6 c
16.7 d
17.9 e
NC
NC
NC
NC
NC
NC
NC
NC
33.4 a
0.0 b
8.9 c
15.6 d
17.7 e
31.0 a
0.0 b
8.7 c
15.8 d
17.0 e

0.0 b
8.9 c
16.1 d
17.0 e
 
B3LYPultrafine   NC     NC
NC
NC
NC
NC NC NC       NC NC NC NC NC
NC
NC
NC
   
B3PW91 9.6 a
0.0 b
11.8 c
16.4 d
11.7 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
32.7 a
0.0 b
11.0 c
17.9 d
19.1 e
NC
NC
NC
NC
  NC NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
0.0 b
9.1 c
16.1 d
16.9 e
 
mPW1PW91 11.4 a
0.0 b
12.3 c
16.9 d
13.0 e
NC
NC
NC
NC
37.4 a
0.0 b
18.0 c
22.7 d
27.3 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
33.0 a
0.0 b
9.8 c
16.8 d
18.4 e
NC
NC
NC
NC
0.0 b
9.8 c
16.8 d
18.4 e
 
M06-2X NC NC 44.2 a
0.0 b
21.5 c
25.4 d
37.0 e
NC 34.3 a
0.0 b
15.7 c
22.0 d
28.3 e
NC NC NC NC NC   NC NC NC NC NC    
PBEPBE 10.3 a
0.0 b
12.7 c
17.3 d
13.0 e
NC
NC
NC
NC
32.7 a
0.0 b
17.5 c
23.2 d
27.1 e
30.9 a
0.0 b
12.1 c
19.0 d
20.6 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC NC
NC
NC
NC
NC
NC
NC
NC
35.8 a
0.0 b
9.4 c
16.2 d
19.3 e
NC
NC

0.0 b
9.9 c
17.0 d
19.0 e
 
PBEPBEultrafine   NC     NC
NC
NC
NC
NC NC NC       NC NC NC NC NC    
PBE1PBE NC NC NC NC 27.1 a
0.0 b
11.7 c
18.5 d
19.9 e
NC NC NC NC NC   NC NC NC NC NC    
HSEh1PBE NC 38.8 a
0.0 b
18.8 c
23.7 d
29.1 e
NC NC 27.0 a
0.0 b
11.7 c
18.6 d
20.1 e
NC 36.8 a
0.0 b
11.6 c
18.8 d
22.0 e
NC NC NC   NC NC 34.9 a
0.0 b
10.7 c
17.7 d
20.3 e
NC NC    
TPSSh NC NC NC NC 19.3 a
0.0 b
10.6 c
17.3 d
17.3 e
NC 28.1 a
0.0 b
10.2 c
17.1 d
18.8 e
NC NC 24.0 a
0.0 b
10.5 c
16.9 d
17.2 e
  NC NC 26.5 a
0.0 b
9.4 c
16.3 d
17.4 e
NC NC    
wB97X-D NC NC 42.2 a
0.0 b
19.4 c
23.0 d
29.3 e
NC 31.5 a
0.0 b
13.4 c
19.4 d
22.7 e
NC 41.1 a
0.0 b
13.6 c
19.9 d
24.4 e
NC 40.4 a
0.0 b
14.3 c
20.2 d
25.0 e
NC   41.0 a
0.0 b
13.1 c
19.3 d
23.7 e
72.5 a
0.0 b
13.6 c
19.9 d
24.4 e
39.0 a
0.0 b
12.6 c
18.8 d
23.1 e
NC 40.3 a
0.0 b
12.5 c
18.7 d
23.1 e
   
B97D3  
0.0 b
19.8 c
24.8 d
30.1 e
   
0.0 b
13.6 c
19.9 d
22.2 e
 
0.0 b
13.2 c
19.9 d
24.0 e
 
0.0 b
14.3 c
20.8 d
24.5 e
  38.0 a
0.0 b
12.6 c
18.8 d
23.3 e

0.0 b
12.8 c
19.3 d
23.0 e
 
0.0 b
12.5 c
19.0 d
22.6 e
 
0.0 b
11.9 c
18.3 d
22.4 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 15.4 a
0.0 b
14.6 c
18.7 d
16.5 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
43.0 a
0.0 b
20.0 c
27.1 d
33.7 e
NC
NC
NC
NC
NC 50.0 a
0.0 b
21.8 c
28.3 d
37.5 e
NC
NC
NC
NC
49.5 a
0.0 b
19.6 c
26.3 d
34.7 e
  53.6 a
0.0 b
20.1 c
26.9 d
36.5 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
MP2=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
53.7 a
0.0 b
21.1 c
27.5 d
36.0 e
NC
NC
  NC NC
NC
NC NC NC    
MP3         NC
NC
NC
NC
    a         NC NC NC        
MP3=FULL   NC NC NC 39.8 a
0.0 b
17.4 c
24.3 d
29.2 e
NC 46.5 a
0.0 b
16.5 c
23.7 d
30.3 e
NC NC NC   NC NC          
MP4   NC
NC
    NC
NC
      NC       NC          
MP4=FULL   NC     NC       NC       NC          
B2PLYP NC NC NC NC 29.3 a
0.0 b
13.9 c
20.9 d
23.2 e
NC NC NC NC NC   NC NC 37.4 a
0.0 b
12.6 c
19.6 d
23.4 e
NC NC    
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC   NC NC NC NC NC    
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                   
CISD   NC
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD
NC
NC
NC
NC
NC
NC
NC
NC
NC
  a
  e
NC NC NC
NC
NC     NC NC   NC      
QCISD(T)         NC     NC       NC NC          
QCISD(T)=FULL         NC   NC           NC          
Coupled Cluster CCD
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
  NC NC
NC
NC NC      
CCSD         NC         NC   NC NC          
CCSD=FULL         NC         NC   NC NC          
CCSD(T)         NC NC   NC       NC NC          
CCSD(T)=FULL         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 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 -99195.2 a
-99222.1 c
-99216.5 d
-99212.9 e
-99443.2 a
-99460.6 c
-99454.9 d
-99451.5 e
-99232.9 a
-99259.1 c
-99252.4 d
-99250.9 e
-99485.7 a
-99502.6 c
-99496.0 d
-99494.9 e
NC
NC
NC
NC
NC
NC
NC
NC
    29.4 a
0.0 b
8.9 c
15.7 d
15.4 e
density functional B1B95
NC
NC
NC

NC
NC
NC

NC

NC

NC

NC
     
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    30.4 a
0.0 b
8.9 c
16.1 d
17.2 e
PBEPBE                 33.7 a
0.0 b
9.9 c
17.1 d
19.4 e
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    51.6 a
0.0 b
17.7 c
24.2 d
33.5 e

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
20.0 c
26.7 d
 
MP2FC// B3LYP/6-31G*
0.0 b
411.3 c
418.1 d
 
MP2FC// MP2FC/6-31G*  
0.0 b
19.3 c
25.5 d
MP4// HF/6-31G*
0.0 b
17.2 c
24.0 d
 
Coupled Cluster CCSD// HF/6-31G*
0.0 b
16.9 c
23.6 d
 
CCSD(T)// HF/6-31G*
0.0 b
18.4 c
25.1 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 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.