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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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IV.A.4. (XIV.F.)

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 G3B3
NC
NC
NC
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		 0.0 a
16.4 b
15.9 c
23.0 d
9.8 e
NC
NC
NC
NC		 0.0 a
16.6 b
16.8 c
31.3 d
9.9 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
16.0 b
16.0 c
30.5 d
9.6 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
15.7 b
15.2 c
9.0 e 		0.0 a
15.2 b
14.7 c
29.0 d
8.6 e
density functional LSDA  
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		 0.0 a
17.0 b
15.6 c
18.1 d
9.9 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
NC		  
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		   0.0 a
17.1 b
19.9 c
9.6 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		 0.0 a
17.5 b
18.5 c
30.0 d
10.4 e
NC
NC
NC
NC
NC
NC		 0.0 a
16.7 b
17.8 c
31.3 d
9.6 e
NC
NC
NC
NC
NC
NC
NC
NC		 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        
NC
NC
NC
NC		                    
NC
NC
NC
NC		    
B3PW91 0.0 a
16.7 b
12.2 c
9.9 d
11.9 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		 0.0 a
17.7 b
18.9 c
32.7 d
10.8 e
NC
NC
NC
NC		    
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		   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
NC
NC
NC
NC		 0.0 a
22.2 b
26.9 c
37.2 d
17.6 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		 0.0 a
16.6 b
18.2 c
33.0 d
9.7 e
NC
NC
NC		   0.0 a
16.6 b
18.2 c
9.7 e 		 
M06-2X     0.0 a
25.7 b
37.3 c
44.3 d
21.9 e 		  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
NC
NC
NC
NC		 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
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 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        
NC
NC
NC
NC		                          
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
19.5 b
23.6 c
41.2 d
13.5 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
19.9 b
23.9 c
13.2 e 		  0.0 a
20.7 b
24.4 c
14.2 e 		  0.0 a
18.9 b
23.2 c
38.0 d
12.7 e 		0.0 a
19.2 b
22.9 c
12.8 e 		  0.0 a
19.0 b
22.6 c
12.5 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
18.9 b
16.8 c
15.6 d
14.7 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
26.8 b
33.2 c
42.6 d
19.8 e
NC
NC
NC
NC		   0.0 a
28.2 b
37.0 c
49.7 d
21.7 e
NC
NC
NC
NC		 0.0 a
26.2 b
34.4 c
49.3 d
19.6 e 		  0.0 a
26.9 b
36.2 c
53.5 d
20.2 e
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		 0.0 a
27.4 b
35.7 c
53.5 d
21.1 e
NC
NC		    
NC
NC		          
MP3        
NC
NC
NC
NC		                          
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        
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
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		          
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
-99182.9 b
-99179.6 c
-99161.5 d
-99188.3 e
-99420.9 b
-99417.8 c
-99409.2 d
-99426.5 e
-99218.6 b
-99217.3 c
-99199.0 d
-99225.2 e
-99462.0 b
-99461.1 c
-99451.6 d
-99468.4 e
NC
NC
NC
NC
NC
NC
NC
NC		     0.0 a
15.5 b
15.0 c
29.2 d
8.8 e
density functional B1B95
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		     0.0 a
16.1 b
17.1 c
30.4 d
8.9 e
PBEPBE                 0.0 a
17.2 b
19.5 c
33.9 d
10.1 e
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		     0.0 a
24.2 b
33.2 c
51.6 d
17.8 e
Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC		    
MP2FC// B3LYP/6-31G*
NC
NC		    
MP2FC// MP2FC/6-31G*  
NC
NC
NC
NC
MP4// HF/6-31G*
NC
NC		    
Coupled Cluster CCSD// HF/6-31G*
NC
NC		    
CCSD(T)// HF/6-31G*
NC
NC		    
CCSD// MP2FC/6-31G*    
NC
NC
CCSD(T)// MP2FC/6-31G*    
NC
NC
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.