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

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

Isomers of C3H4O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4O2 542789 propanedial   sketch of propanedial
b C3H4O2 9000128 propenalol   sketch of propenalol
c C3H4O2 79107 2-Propenoic acid 0.0 sketch of 2-Propenoic acid
d C3H4O2 57578 β–Propiolactone 26.4 sketch of β–Propiolactone
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 190.0 a
195.0 b
0.0 c
92.5 d
PM3 -2.7 a
19.4 b
0.0 c
53.1 d
PM6 44.1 a
20.7 b
0.0 c
31.9 d
MNDOd
0.0 c
28.3 d
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 63.1 a
49.4 b
0.0 c
41.4 d
G3B3
0.0 c
41.6 d
G3MP2 63.5 a
50.1 b
0.0 c
44.0 d
CBS-Q 61.8 a
48.5 b
0.0 c
39.0 d
Group additivity gaw
  d
molecular mechanics MM3
0.0 c
-85.6 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 2.7 a
27.6 b
0.0 c
-108.3 d 		80.1 a
50.2 b
0.0 c
60.3 d 		80.1 a
50.2 b
0.0 c
60.2 d 		72.6 a
52.6 b
0.0 c
91.9 d 		45.3 a
58.3 b
0.0 c
34.4 d 		58.3 a
58.2 b
0.0 c
48.0 d 		  a
  b 		44.1 a
61.4 b
0.0 c
39.7 d
0.0 c
54.4 d 		56.8 a
59.6 b
0.0 c
43.5 d 		58.0 a
59.8 b
0.0 c
50.4 d 		57.3 a
58.0 b
0.0 c
54.5 d 		60.3 a
60.1 b
0.0 c
52.4 d 		55.9 a
57.4 b
0.0 c
51.8 d
0.0 c
51.7 d 		60.3 a
60.1 b
0.0 c
52.4 d
density functional LSDA 40.5 a
-109.6 b
0.0 c
-130.6 d 		77.0 a
-30.9 b
0.0 c
-1.4 d 		77.0 a
-30.9 b
0.0 c
-1.4 d 		76.8 a
-8.1 b
0.0 c
23.3 d 		66.3 a
-5.7 b
0.0 c
-11.2 d 		76.9 a
-13.6 b
0.0 c
-0.0 d 		79.2 a
-6.8 b
0.0 c
9.2 d 		66.8 a
7.7 b
0.0 c
-0.6 d 		81.4 a
-3.5 b
0.0 c
14.2 d 		78.2 a
-13.2 b
0.0 c
-2.2 d 		  79.3 a
-15.7 b
0.0 c
5.3 d 		83.3 a
-4.9 b
0.0 c
13.4 d 		80.5 a
-8.2 b
0.0 c
10.4 d 		  83.3 a
-4.9 b
0.0 c
13.4 d
BLYP 21.5 a
-72.4 b
0.0 c
-98.9 d 		57.6 a
-3.2 b
0.0 c
19.0 d 		57.6 a
-3.2 b
0.0 c
19.0 d 		57.6 a
18.1 b
0.0 c
47.0 d 		44.5 a
19.8 b
0.0 c
19.7 d 		55.2 a
18.4 b
0.0 c
30.4 d 		58.3 a
25.3 b
0.0 c
40.9 d 		47.0 a
28.5 b
0.0 c
31.4 d
0.0 c
44.5 d 		56.9 a
19.5 b
0.0 c
29.6 d 		  58.4 a
16.6 b
0.0 c
36.8 d 		  a
  b
0.0 c
42.0 d 		    a
  b
B1B95
0.0 c
-112.6 d
0.0 c
13.6 d
0.0 c
13.6 d
0.0 c
41.5 d
0.0 c
3.3 d
0.0 c
15.2 d 		65.1 a
33.0 b
0.0 c
22.9 d
0.0 c
11.1 d
0.0 c
25.5 d
0.0 c
12.5 d 		 
0.0 c
19.9 d
0.0 c
23.1 d
0.0 c
22.2 d 		 
0.0 c
23.1 d
B3LYP 18.2 a
-55.9 b
0.0 c
-103.9 d 		63.2 a
11.5 b
0.0 c
24.8 d 		63.2 a
11.5 b
0.0 c
24.8 d 		62.4 a
27.1 b
0.0 c
53.0 d 		48.8 a
29.0 b
0.0 c
18.5 d 		59.9 a
28.1 b
0.0 c
29.9 d 		63.1 a
32.9 b
0.0 c
39.5 d 		50.7 a
36.2 b
0.0 c
29.3 d
0.0 c
43.1 d 		61.5 a
29.0 b
0.0 c
28.9 d
0.0 c
42.2 d 		61.6 a
26.7 b
0.0 c
36.2 d 		-103.9 a
34.0 b
0.0 c
43.0 d 		64.5 a
31.3 b
0.0 c
40.6 d 		  -103.9 a
34.0 b
0.0 c
43.0 d
B3LYPultrafine        
0.0 c
18.5 d 		                     
B3PW91 16.8 a
-57.4 b
0.0 c
-112.4 d 		65.8 a
8.6 b
0.0 c
14.8 d 		65.8 a
8.6 b
0.0 c
14.8 d 		63.8 a
26.1 b
0.0 c
42.7 d 		50.7 a
28.1 b
0.0 c
5.9 d 		62.2 a
26.4 b
0.0 c
17.8 d 		64.2 a
30.3 b
0.0 c
25.1 d 		50.9 a
34.6 b
0.0 c
14.1 d
0.0 c
28.6 d 		63.4 a
26.9 b
0.0 c
16.0 d 		  62.6 a
24.3 b
0.0 c
22.5 d 		67.3 a
30.8 b
0.0 c
27.3 d
0.0 c
24.9 d 		  67.3 a
30.8 b
0.0 c
27.3 d
mPW1PW91 16.7 a
-53.9 b
0.0 c
-114.9 d 		62.5 a
6.2 b
0.0 c
14.6 d 		67.7 a
11.2 b
0.0 c
14.5 d 		65.1 a
27.5 b
0.0 c
42.4 d 		46.9 a
25.2 b
0.0 c
4.0 d 		58.6 a
23.7 b
0.0 c
16.1 d 		61.0 a
27.6 b
0.0 c
23.7 d 		46.8 a
31.6 b
0.0 c
11.8 d
0.0 c
26.6 d 		64.3 a
28.6 b
0.0 c
14.2 d 		  58.5 a
21.4 b
0.0 c
21.0 d 		68.3 a
32.2 b
0.0 c
25.2 d
0.0 c
22.9 d 		  68.3 a
32.2 b
0.0 c
25.2 d
PBEPBE 23.3 a
-79.6 b
0.0 c
-112.2 d 		61.0 a
-13.0 b
0.0 c
3.7 d 		61.0 a
-13.0 b
0.0 c
3.6 d 		60.3 a
13.5 b
0.0 c
32.4 d 		47.8 a
15.5 b
0.0 c
1.7 d 		59.1 a
12.6 b
0.0 c
13.1 d 		61.4 a
19.1 b
0.0 c
22.1 d 		48.6 a
24.0 b
0.0 c
10.8 d
0.0 c
25.0 d 		60.5 a
13.1 b
0.0 c
11.3 d
0.0 c
23.6 d 		61.1 a
9.8 b
0.0 c
18.3 d 		65.1 a
19.4 b
0.0 c
24.2 d
0.0 c
22.0 d 		  65.1 a
19.4 b
0.0 c
24.2 d
PBEPBEultrafine        
0.0 c
1.7 d 		                     
Moller Plesset perturbation MP2FC -27.8 a
13.2 b
0.0 c
-81.9 d 		48.9 a
38.6 b
0.0 c
37.8 d 		48.9 a
38.6 b
0.0 c
37.8 d 		48.1 a
48.4 b
0.0 c
66.6 d 		  a
  b 		55.7 a
43.5 b
0.0 c
27.1 d 		59.0 a
45.1 b
0.0 c
35.6 d 		44.7 a
51.2 b
0.0 c
19.8 d
0.0 c
34.5 d 		62.2 a
43.1 b
0.0 c
21.6 d 		  55.9 a
41.3 b
0.0 c
34.5 d 		  a
  b 		NC
NC		     a
  b
MP2FU NC
NC		 NC
NC		 NC
NC		 NC
NC		 46.3 a
44.1 b
0.0 c
18.0 d 		56.4 a
43.6 b
0.0 c
26.6 d 		59.5 a
45.2 b
0.0 c
34.9 d 		45.5 a
51.2 b
0.0 c
19.5 d
0.0 c
34.0 d 		NC
NC		   NC
NC		 NC
NC		     NC
NC
MP3        
0.0 c
25.9 d 		                     
MP4  
NC		     NC
NC		                      
Configuration interaction CID   NC
NC		 NC
NC		 NC
NC		 47.7 a
52.4 b
0.0 c
22.1 d 		    NC
NC		                
CISD   NC
NC		 NC
NC		 NC
NC		 47.2 a
52.0 b
0.0 c
21.6 d 		    NC
NC		                
Quadratic configuration interaction QCISD NC
NC		 NC
NC
NC		 NC
NC		 NC
NC		 NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC		            
QCISD(T)         NC
NC		                      
Coupled Cluster CCD NC
NC		 NC
NC		 NC
NC		 NC
NC		 NC
NC
NC		 NC
NC		 NC
NC		 NC
NC		   NC
NC		            
CCSD         NC
NC		                      
CCSD(T)         NC
NC		                      
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 58.5 a
47.8 b
0.0 c
71.0 d 		35.1 a
58.8 b
0.0 c
18.0 d 		62.2 a
47.4 b
0.0 c
76.5 d 		42.8 a
59.3 b
0.0 c
32.9 d 		70.1 a
49.1 b
0.0 c
83.2 d 		70.1 a
49.3 b
0.0 c
82.8 d
density functional B1B95 60.8 a
25.2 b
0.0 c
21.0 d 		49.3 a
31.7 b
0.0 c
-14.3 d 		       
B3LYP 56.9 a
26.5 b
0.0 c
37.0 d 		44.3 a
32.4 b
0.0 c
7.1 d 		58.5 a
24.7 b
0.0 c
45.6 d 		48.8 a
32.7 b
0.0 c
21.6 d 		65.0 a
24.2 b
0.0 c
45.8 d 		64.8 a
24.6 b
0.0 c
45.8 d
Moller Plesset perturbation MP2FC 41.6 a
47.5 b
0.0 c
52.1 d 		39.4 a
49.0 b
0.0 c
2.8 d 		44.3 a
45.3 b
0.0 c
60.0 d 		45.2 a
47.5 b
0.0 c
18.2 d 		51.5 a
46.1 b
0.0 c
63.7 d 		51.3 a
46.3 b
0.0 c
63.4 d
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 c
33.6 d
0.0 c
37.8 d 		 
0.0 c
37.8 d
MP2FC// B3LYP/6-31G*  
0.0 c
34.1 d 		     
MP2FC// MP2FC/6-31G*
0.0 c
32.4 d
0.0 c
35.8 d
0.0 c
33.9 d
0.0 c
38.0 d
0.0 c
33.9 d
MP4// HF/6-31G*  
0.0 c
35.7 d 		     
MP4// MP2/6-31G*
0.0 c
33.2 d 		       
Coupled Cluster CCSD// HF/6-31G*  
0.0 c
38.4 d
NC		  
NC
CCSD(T)// HF/6-31G*  
0.0 c
37.6 d
NC		  
NC
CCSD(T)//B3LYP/6-31G(2df,p)     65.8 a
44.4 b
0.0 c
36.1 d 		  65.8 a
44.4 b
0.0 c
36.1 d
CCSD// MP2FC/6-31G*
0.0 c
36.0 d 		 
0.0 c
38.8 d 		 
0.0 c
38.8 d
CCSD(T)// MP2FC/6-31G*
0.0 c
35.9 d 		 
0.0 c
38.3 d 		 
0.0 c
38.3 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 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.