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

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

Isomers of C4H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCH2CH3 106989 1-Butene 16.4 sketch of 1-Butene
b CH2C(CH3)CH3 115117 1-Propene, 2-methyl- 0.0 sketch of 1-Propene, 2-methyl-
c C4H8 287230 cyclobutane 49.0 sketch of cyclobutane
d CH3CHCHCH3 590181 2-Butene, (Z)-   sketch of 2-Butene, (Z)-
e CH3CHCHCH3 624646 2-Butene, (E)-   sketch of 2-Butene, (E)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 18.4 a
0.0 b
57.3 c
11.9 d
5.7 e
G2MP2 18.7 a
0.0 b
54.5 c
12.4 d
6.3 e
G2 18.7 a
0.0 b
54.8 c
12.2 d
6.0 e
G3 18.5 a
0.0 b
56.5 c
11.4 d
5.4 e
G3B3 18.0 a
0.0 b
56.3 c
11.1 d
5.2 e
G3MP2 18.2 a
0.0 b
58.1 c
11.0 d
5.5 e
CBS-Q 17.3 a
0.0 b
55.0 c
10.8 d
2.6 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 16.0 a
0.0 b
-62.6 c
6.5 d
-0.7 e 		12.0 a
0.0 b
48.0 c
9.1 d
2.2 e 		12.0 a
0.0 b
48.0 c
9.1 d
2.2 e 		15.0 a
0.0 b
62.2 c
8.0 d
1.2 e 		13.6 a
0.0 b
43.6 c
8.0 d
0.7 e 		13.8 a
0.0 b
45.3 c
8.1 d
0.9 e 		12.7 a
0.0 b
51.8 c
8.8 d
2.0 e 		12.6 a
0.0 b
49.4 c
8.3 d
1.1 e 		13.1 a
0.0 b
52.3 c
8.7 d
1.6 e 		14.6 a
0.0 b
48.0 c
9.0 d
1.5 e
0.0 b
57.0 c
9.5 d
2.4 e 		12.4 a
0.0 b
8.9 d
2.0 e 		13.7 a
0.0 b
51.6 c
8.5 d
1.1 e 		13.4 a
0.0 b
56.6 c
9.0 d
1.9 e 		12.9 a
0.0 b
51.2 c
9.5 d
2.4 e 		13.4 a
0.0 b
57.6 c
9.1 d
2.1 e
0.0 b
56.6 c
9.0 d
1.9 e
density functional LSDA 20.7 a
0.0 b
-58.9 c
3.5 d
0.8 e 		20.3 a
0.0 b
15.9 c
6.7 d
4.2 e 		20.3 a
0.0 b
15.9 c
6.7 d
4.2 e 		23.7 a
0.0 b
30.0 c
6.8 d
3.4 e 		23.9 a
0.0 b
15.4 c
7.4 d
3.7 e 		23.7 a
0.0 b
16.3 c
7.0 d
3.5 e 		22.4 a
0.0 b
20.2 c
7.6 d
4.1 e 		21.5 a
0.0 b
19.7 c
7.0 d
3.4 e 		22.1 a
0.0 b
22.6 c
7.1 d
4.0 e 		24.6 a
0.0 b
18.0 c
8.1 d
4.5 e 		    22.6 a
0.0 b
16.7 c
6.6 d
3.4 e 		22.9 a
0.0 b
26.1 c
7.4 d
4.3 e 		22.9 a
0.0 b
18.5 c
8.4 d
5.3 e 		 
0.0 b
26.1 c
7.4 d
4.3 e
SVWN   20.3 a
0.0 b
6.7 d
4.2 e 		    23.9 a
0.0 b
7.4 d
3.7 e 		  22.4 a
0.0 b
7.6 d
4.1 e 		                   
BLYP 16.1 a
0.0 b
-24.8 c
4.0 d
-1.1 e 		13.9 a
0.0 b
47.3 c
6.0 d
0.3 e 		13.9 a
0.0 b
47.3 c
6.0 d
0.3 e 		17.6 a
0.0 b
65.0 c
6.3 d
0.3 e 		17.8 a
0.0 b
53.8 c
6.7 d
0.5 e 		17.3 a
0.0 b
54.2 c
6.3 d
0.2 e 		16.0 a
0.0 b
59.2 c
6.8 d
0.7 e 		15.4 a
0.0 b
58.1 c
5.8 d
-0.3 e 		15.6 a
0.0 b
60.1 c
6.0 d
0.3 e 		18.2 a
0.0 b
56.8 c
7.3 d
1.3 e 		    16.0 a
0.0 b
54.2 c
6.0 d
0.0 e 		15.9 a
0.0 b
64.4 c
6.2 d
0.3 e
0.0 b
54.9 c
7.3 d
1.6 e 		 
0.0 b
64.4 c
6.2 d
0.3 e
B1B95 17.4 a
0.0 b
-49.4 c
4.2 d
-0.9 e 		15.4 a
0.0 b
24.9 c
7.3 d
2.5 e 		15.4 a
0.0 b
24.9 c
7.3 d
2.5 e 		18.3 a
0.0 b
39.6 c
5.7 d
1.0 e 		16.6 a
0.0 b
24.8 c
5.9 d
1.1 e 		18.1 a
0.0 b
27.0 c
5.7 d
1.0 e 		17.0 a
0.0 b
31.1 c
6.1 d
1.7 e 		16.8 a
0.0 b
30.3 c
6.0 d
1.1 e 		17.3 a
0.0 b
32.9 c
6.4 d
1.6 e 		19.0 a
0.0 b
28.6 c
6.7 d
1.8 e 		    17.5 a
0.0 b
28.6 c
5.7 d
0.9 e 		15.6 a
0.0 b
34.6 c
6.9 d
2.0 e 		15.8 a
0.0 b
28.3 c
7.2 d
2.5 e 		 
0.0 b
34.6 c
6.9 d
2.0 e
B3LYP 16.7 a
0.0 b
-37.9 c
4.6 d
-0.7 e 		14.2 a
0.0 b
41.3 c
6.8 d
1.2 e 		14.2 a
0.0 b
41.2 c
6.8 d
1.2 e 		17.7 a
0.0 b
57.5 c
6.7 d
0.8 e 		17.6 a
0.0 b
44.8 c
7.0 d
0.9 e 		17.4 a
0.0 b
45.5 c
6.8 d
0.8 e 		16.0 a
0.0 b
50.6 c
7.2 d
1.3 e 		15.7 a
0.0 b
50.1 c
6.5 d
0.5 e 		15.9 a
0.0 b
52.4 c
6.8 d
1.1 e 		18.3 a
0.0 b
48.7 c
7.8 d
1.6 e
0.0 b
57.2 c
7.4 d
1.8 e 		15.6 a
0.0 b
56.0 c
6.9 d
1.3 e 		NC
NC
NC		 16.3 a
0.0 b
56.6 c
7.0 d
1.2 e 		16.2 a
0.0 b
48.3 c
7.9 d
2.3 e 		16.4 a
0.0 b
57.5 c
7.1 d
1.6 e
0.0 b
56.6 c
7.0 d
1.2 e
B3LYPultrafine         17.6 a
0.0 b
44.6 c
7.1 d
0.9 e 		 
0.0 b
7.3 d
1.3 e 		                   
B3PW91 17.2 a
0.0 b
-48.1 c
4.5 d
-1.1 e 		14.7 a
0.0 b
26.5 c
6.9 d
1.5 e 		14.7 a
0.0 b
26.5 c
6.9 d
1.5 e 		18.0 a
0.0 b
42.6 c
6.2 d
0.5 e 		17.9 a
0.0 b
29.0 c
6.4 d
0.6 e 		17.8 a
0.0 b
30.0 c
6.2 d
0.5 e 		16.7 a
0.0 b
34.0 c
6.6 d
1.1 e 		16.3 a
0.0 b
33.8 c
6.2 d
0.4 e 		16.8 a
0.0 b
36.4 c
6.4 d
1.0 e 		18.6 a
0.0 b
32.6 c
7.1 d
1.2 e 		    17.1 a
0.0 b
31.8 c
6.0 d
0.4 e 		17.3 a
0.0 b
39.7 c
6.6 d
1.0 e
0.0 b
32.5 c
7.3 d
1.9 e 		 
0.0 b
39.7 c
6.6 d
1.0 e
mPW1PW91 17.5 a
0.0 b
-53.1 c
4.8 d
-0.7 e 		10.9 a
0.0 b
22.7 c
7.4 d
2.2 e 		14.8 a
0.0 b
22.4 c
7.3 d
2.2 e 		18.1 a
0.0 b
38.5 c
6.5 d
1.1 e 		14.0 a
0.0 b
24.8 c
6.7 d
1.0 e 		14.0 a
0.0 b
26.0 c
6.5 d
1.0 e 		12.9 a
0.0 b
30.3 c
7.0 d
1.7 e 		12.7 a
0.0 b
29.8 c
6.6 d
0.9 e 		17.1 a
0.0 b
32.6 c
6.8 d
1.5 e 		18.7 a
0.0 b
28.6 c
7.4 d
1.7 e 		    13.4 a
0.0 b
28.3 c
6.4 d
0.9 e 		13.8 a
0.0 b
35.9 c
7.0 d
1.6 e
0.0 b
29.0 c
7.6 d
2.4 e 		 
0.0 b
35.9 c
7.0 d
1.6 e
M06-2X         18.0 a
0.0 b
8.2 d
4.0 e 		                       
PBEPBE 17.7 a
0.0 b
-40.7 c
3.9 d
-0.8 e 		15.6 a
0.0 b
26.3 c
6.5 d
1.8 e 		15.5 a
0.0 b
26.3 c
6.5 d
1.8 e 		19.0 a
0.0 b
44.4 c
6.0 d
0.9 e 		19.2 a
0.0 b
31.5 c
6.3 d
1.0 e 		18.9 a
0.0 b
32.2 c
6.0 d
0.9 e 		17.6 a
0.0 b
36.4 c
6.6 d
1.5 e 		17.2 a
0.0 b
35.2 c
5.9 d
0.7 e 		17.7 a
0.0 b
37.6 c
6.1 d
1.2 e 		19.8 a
0.0 b
34.0 c
7.0 d
1.7 e
0.0 b
41.4 c
6.8 d
2.0 e 		  18.0 a
0.0 b
32.9 c
5.7 d
0.7 e 		18.2 a
0.0 b
40.9 c
6.4 d
1.5 e
0.0 b
33.7 c
7.1 d
2.2 e
0.0 b
41.6 c
6.6 d
1.8 e
0.0 b
40.9 c
6.4 d
1.5 e
PBEPBEultrafine        
0.0 b
31.3 c
6.4 d
1.0 e 		                       
HSEh1PBE         18.5 a
0.0 b
6.9 d
1.5 e 		                       
Moller Plesset perturbation MP2FC 16.3 a
0.0 b
-19.1 c
6.9 d
0.6 e 		15.1 a
0.0 b
52.9 c
11.6 d
5.5 e 		15.1 a
0.0 b
52.8 c
11.6 d
5.5 e 		18.6 a
0.0 b
66.4 c
11.7 d
5.1 e 		17.7 a
0.0 b
33.7 c
10.7 d
4.0 e 		17.2 a
0.0 b
33.2 c
10.6 d
4.2 e 		16.5 a
0.0 b
40.4 c
11.5 d
5.4 e 		16.3 a
0.0 b
33.0 c
10.8 d
4.5 e 		16.3 a
0.0 b
32.8 c
10.9 d
4.9 e 		18.9 a
0.0 b
30.8 c
11.3 d
5.6 e 		  16.5 a
0.0 b
41.2 c
11.4 d
5.9 e 		16.8 a
0.0 b
34.5 c
10.5 d
4.5 e 		17.9 a
0.0 b
38.7 c
10.8 d
5.9 e 		17.3 a
0.0 b
38.6 c
12.1 d
7.0 e 		 
0.0 b
38.7 c
10.8 d
5.9 e
MP2FU   15.3 a
0.0 b
52.9 c
11.8 d
5.6 e 		NC
NC
NC		 NC
NC
NC		 17.9 a
0.0 b
33.6 c
10.9 d
4.2 e 		17.5 a
0.0 b
33.2 c
10.8 d
4.4 e 		16.7 a
0.0 b
40.3 c
11.7 d
5.6 e 		16.6 a
0.0 b
32.6 c
10.9 d
4.7 e 		16.5 a
0.0 b
32.3 c
11.1 d
5.0 e 		      17.1 a
0.0 b
34.8 c
10.6 d
4.6 e 		NC
NC
NC		    
NC
NC
MP3         16.2 a
0.0 b
35.7 c
9.5 d
2.9 e 		                       
MP4  
NC
NC		     NC
NC		                        
B2PLYP         17.4 a
0.0 b
8.5 d
2.2 e 		                       
Configuration interaction CID         15.9 a
0.0 b
33.8 c 		                       
CISD         15.9 a
0.0 b
34.7 c 		                       
Quadratic configuration interaction QCISD   13.4 a
0.0 b
54.7 c
10.6 d
4.6 e 		NC
NC
NC		 NC
NC
NC		 15.6 a
0.0 b
39.7 c
9.4 d
2.9 e 		15.1 a
0.0 b
39.0 c
9.5 d
3.2 e 		14.4 a
0.0 b
44.9 c
10.4 d
4.2 e 		14.3 a
0.0 b
38.2 c
9.6 d
3.3 e 		14.2 a
0.0 b
37.8 c
10.0 d
3.8 e 		      NC
NC
NC		        
Coupled Cluster CCD   NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 15.6 a
0.0 b
36.8 c
9.3 d
2.7 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		         NC
NC
NC		        
CCSD(T)         16.1 a
0.0 b
41.4 c 		                       
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 12.6 a
0.0 b
43.0 c
8.8 d
0.4 e 		11.0 a
0.0 b
27.1 c
9.0 d
-0.2 e 		14.4 a
0.0 b
51.6 c
9.0 d
2.5 e 		12.7 a
0.0 b
43.4 c
9.1 d
2.1 e 		15.3 a
0.0 b
57.6 c
9.1 d
3.5 e 		15.4 a
0.0 b
57.1 c
9.2 d
3.6 e
density functional B1B95
0.0 b
14.3 c
5.3 d
-0.2 e
0.0 b
2.3 c
5.9 d
-0.1 e 		       
B3LYP 15.1 a
0.0 b
36.6 c
7.4 d
0.4 e 		14.7 a
0.0 b
27.7 c
7.9 d
0.4 e 		16.5 a
0.0 b
47.5 c
7.8 d
2.1 e 		15.7 a
0.0 b
43.0 c
8.0 d
2.0 e 		19.0 a
0.0 b
51.2 c
8.3 d
4.2 e 		19.0 a
0.0 b
51.3 c
8.3 d
4.1 e
Moller Plesset perturbation MP2FC 18.1 a
0.0 b
48.6 c
13.9 d
6.2 e 		16.9 a
0.0 b
17.8 c
12.8 d
4.6 e 		18.7 a
0.0 b
57.2 c
13.9 d
7.8 e 		17.5 a
0.0 b
32.8 c
13.4 d
7.0 e 		18.2 a
0.0 b
61.8 c
13.1 d
8.4 e 		18.4 a
0.0 b
61.8 c
13.3 d
8.6 e
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
41.1 c
12.8 d
6.9 e
0.0 b
33.4 c
11.0 d
4.6 e
0.0 b
35.5 c
8.1 d
2.7 e
0.0 b
40.9 c
16.7 d
8.6 e 		 
0.0 b
35.5 c
8.1 d
2.7 e
MP2FC// B3LYP/6-31G*
NC
NC
NC
0.0 b
34.3 c
10.5 d
4.3 e
0.0 b
38.7 c
10.6 d
5.4 e
0.0 b
38.2 c
13.0 d
6.8 e 		 
0.0 b
38.7 c
10.6 d
5.4 e
MP2FC// MP2FC/6-31G*
0.0 b
41.7 c
12.5 d
7.1 e
0.0 b
35.0 c
10.6 d
4.7 e
0.0 b
39.1 c
10.7 d
5.8 e
0.0 b
39.6 c
13.1 d
7.1 e 		17.8 a
0.0 b
40.7 c
11.0 d
6.4 e
0.0 b
39.1 c
10.7 d
5.8 e
MP4// HF/6-31G*
0.0 b
45.0 c
12.1 d
6.3 e
0.0 b
37.6 c
10.0 d
3.5 e
0.0 b
43.0 c
10.3 d
5.0 e 		   
0.0 b
43.0 c
10.3 d
5.0 e
MP4// B3LYP/6-31G*  
0.0 b
39.4 c
10.1 d
3.9 e
0.0 b
43.2 c
10.0 d
4.9 e 		   
0.0 b
43.2 c
10.0 d
4.9 e
MP4// MP2/6-31G*
0.0 b
44.5 c
11.2 d
5.7 e 		 
0.0 b
44.4 c
10.0 d
5.2 e 		   
0.0 b
44.4 c
10.0 d
5.2 e
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
38.4 c
9.9 d
3.4 e
NC
NC
NC		    
NC
NC
NC
CCSD(T)// HF/6-31G*  
0.0 b
39.9 c
10.3 d
3.9 e
NC
NC
NC		    
NC
NC
NC
CCSD// B3LYP/6-31G*
NC
NC
NC
0.0 b
39.0 c
9.5 d
3.1 e 		       
CCSD(T)// B3LYP/6-31G*
NC
NC
NC
0.0 b
40.8 c
9.9 d
3.6 e 		       
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
43.9 c
4.7 e 		   
0.0 b
43.9 c
4.7 e
CCSD// MP2FC/6-31G*
0.0 b
45.0 c
11.2 d
5.6 e
0.0 b
40.6 c
9.6 d
3.5 e
0.0 b
43.8 c
9.6 d
4.4 e
0.0 b
43.0 c
11.8 d
5.6 e 		15.6 a
0.0 b
44.5 c
9.8 d
4.9 e
0.0 b
43.8 c
9.6 d
4.4 e
CCSD(T)// MP2FC/6-31G*
0.0 b
47.2 c
11.5 d
6.2 e
0.0 b
42.5 c
10.0 d
4.0 e
0.0 b
45.4 c
9.8 d
4.9 e
0.0 b
44.9 c
12.2 d
6.2 e 		16.2 a
0.0 b
46.3 c
10.0 d
5.4 e
0.0 b
45.4 c
9.8 d
4.9 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 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.