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

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

Isomers of C3H4O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4O2 57578 β–Propiolactone 28.7 sketch of β–Propiolactone
b C3H4O2 79107 2-Propenoic acid 0.0 sketch of 2-Propenoic acid
c C3H4O2 542789 propanedial   sketch of propanedial
d C3H4O2 9000128 propenalol   sketch of propenalol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
NC
NC
G2MP2
NC
NC
G2
NC
NC
G3 43.4 a
0.0 b
61.7 c
50.1 d
G3B3 43.6 a
0.0 b
G3MP2 46.0 a
0.0 b
62.1 c
50.8 d
CBS-Q 40.9 a
0.0 b
60.3 c
49.1 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
hartree fock HF -105.6 a
0.0 b
1.9 c
29.0 d 		61.8 a
0.0 b
78.5 c
51.2 d 		61.8 a
0.0 b
78.5 c
51.2 d 		93.7 a
0.0 b
70.9 c
53.3 d 		36.5 a
0.0 b
44.0 c
59.0 d 		50.0 a
0.0 b
56.9 c
58.9 d 		56.6 a
0.0 b
59.0 c
59.4 d 		41.7 a
0.0 b
42.8 c
62.0 d 		56.4 a
0.0 b 		45.5 a
0.0 b
55.4 c
60.2 d 		52.4 a
0.0 b
56.7 c
60.4 d 		55.8 a
0.0 b
59.2 d 		56.4 a
0.0 b
56.0 c
58.6 d 		54.4 a
0.0 b
59.0 c
60.7 d 		53.7 a
0.0 b
54.6 c
58.0 d 		53.8 a
0.0 b 		54.4 a
0.0 b
59.0 c
60.7 d
density functional LSDA -128.1 a
0.0 b
39.6 c
-106.5 d 		0.1 a
0.0 b
75.7 c
-28.8 d 		0.1 a
0.0 b
75.7 c
-28.8 d 		25.1 a
0.0 b
75.5 c
-6.7 d 		-9.1 a
0.0 b
65.1 c
-4.1 d 		2.0 a
0.0 b
75.7 c
-12.2 d 		11.2 a
0.0 b
78.0 c
-5.5 d 		1.4 a
0.0 b
65.5 c
9.3 d 		16.2 a
0.0 b
80.1 c
-2.3 d 		-0.2 a
0.0 b
77.0 c
-12.4 d 		    7.3 a
0.0 b
77.9 c
-14.1 d 		15.4 a
0.0 b
82.1 c
-3.7 d 		12.3 a
0.0 b
79.2 c
-7.2 d 		  15.4 a
0.0 b
82.1 c
-3.7 d
SVWN   0.1 a
0.0 b
-28.9 d 		    -9.1 a
0.0 b
-4.1 d 		  11.2 a
0.0 b
-5.3 d 		                   
BLYP -96.4 a
0.0 b
20.8 c
-69.2 d 		20.5 a
0.0 b
56.2 c
-1.5 d 		20.5 a
0.0 b
56.2 c
-1.5 d 		48.7 a
0.0 b
56.2 c
19.6 d 		21.7 a
0.0 b
43.2 c
21.3 d 		32.4 a
0.0 b
53.9 c
19.9 d 		42.9 a
0.0 b
56.9 c
26.6 d 		33.4 a
0.0 b
45.5 c
29.8 d 		46.5 a
0.0 b 		31.5 a
0.0 b
55.5 c
20.9 d 		    38.6 a
0.0 b
56.9 c
18.1 d 		46.9 a
0.0 b
60.8 c
28.0 d 		43.9 a
0.0 b 		  46.9 a
0.0 b
60.8 c
28.0 d
B1B95 -110.1 a
0.0 b 		15.1 a
0.0 b 		15.1 a
0.0 b 		43.2 a
0.0 b 		5.3 a
0.0 b 		17.1 a
0.0 b 		24.8 a
0.0 b
63.5 c
34.0 d 		13.1 a
0.0 b 		27.4 a
0.0 b 		14.5 a
0.0 b 		    21.8 a
0.0 b 		25.0 a
0.0 b 		24.1 a
0.0 b 		  25.0 a
0.0 b
B3LYP -101.3 a
0.0 b
17.4 c
-52.8 d 		26.4 a
0.0 b
61.4 c
13.1 d 		26.4 a
0.0 b
61.4 c
13.2 d 		54.8 a
0.0 b
60.6 c
28.4 d 		20.5 a
0.0 b
47.2 c
30.3 d 		32.0 a
0.0 b
58.4 c
29.4 d 		41.5 a
0.0 b
61.6 c
34.1 d 		31.3 a
0.0 b
49.1 c
37.4 d 		45.1 a
0.0 b 		30.9 a
0.0 b
59.9 c
30.2 d 		44.2 a
0.0 b 		46.7 a
0.0 b
34.9 d 		38.2 a
0.0 b
60.0 c
28.0 d 		45.0 a
0.0 b
35.2 d 		42.6 a
0.0 b
62.9 c
32.6 d 		  45.0 a
0.0 b
35.2 d
B3LYPultrafine         20.5 a
0.0 b 		                       
B3PW91 -109.8 a
0.0 b
16.0 c
-54.2 d 		16.4 a
0.0 b
64.0 c
10.4 d 		16.4 a
0.0 b
64.0 c
10.4 d 		44.5 a
0.0 b
62.0 c
27.5 d 		8.0 a
0.0 b
49.2 c
29.5 d 		19.8 a
0.0 b
60.7 c
27.8 d 		27.2 a
0.0 b
62.7 c
31.6 d 		16.1 a
0.0 b
49.3 c
35.8 d 		30.7 a
0.0 b 		18.1 a
0.0 b
61.9 c
28.3 d 		    24.5 a
0.0 b
60.9 c
25.7 d 		29.3 a
0.0 b
65.9 c
32.2 d 		26.9 a
0.0 b 		  29.3 a
0.0 b
65.9 c
32.2 d
mPW1PW91 -112.3 a
0.0 b
15.9 c
-50.7 d 		16.1 a
0.0 b
60.7 c
7.9 d 		16.1 a
0.0 b
66.0 c
12.9 d 		44.2 a
0.0 b
63.3 c
28.8 d 		6.1 a
0.0 b
45.4 c
26.5 d 		18.2 a
0.0 b
57.0 c
25.0 d 		25.7 a
0.0 b
59.5 c
28.9 d 		13.8 a
0.0 b
45.0 c
32.7 d 		28.6 a
0.0 b 		16.2 a
0.0 b
62.7 c
29.9 d 		    22.9 a
0.0 b
56.9 c
22.8 d 		27.3 a
0.0 b
66.8 c
33.5 d 		24.9 a
0.0 b 		  27.3 a
0.0 b
66.8 c
33.5 d
M06-2X         18.0 a
0.0 b
40.1 d 		                       
PBEPBE -109.6 a
0.0 b
22.6 c
-76.4 d 		5.2 a
0.0 b
59.7 c
-11.8 d 		5.2 a
0.0 b
59.7 c
-11.8 d 		34.2 a
0.0 b
58.9 c
15.0 d 		3.8 a
0.0 b
46.6 c
17.0 d 		15.2 a
0.0 b
57.9 c
14.2 d 		24.1 a
0.0 b
60.1 c
20.6 d 		12.7 a
0.0 b
47.2 c
25.4 d 		27.0 a
0.0 b 		13.3 a
0.0 b
59.3 c
14.7 d 		25.7 a
0.0 b 		  20.3 a
0.0 b
59.7 c
11.5 d 		26.2 a
0.0 b
63.8 c
20.9 d 		24.0 a
0.0 b 		  26.2 a
0.0 b
63.8 c
20.9 d
PBEPBEultrafine         3.8 a
0.0 b 		                       
HSEh1PBE         6.6 a
0.0 b
29.9 d 		                       
Moller Plesset perturbation MP2FC -79.3 a
0.0 b
-28.6 c
15.5 d 		39.4 a
0.0 b
47.5 c
40.0 d 		39.4 a
0.0 b
47.5 c
40.0 d 		68.5 a
0.0 b
46.9 c
49.3 d 		20.4 a
0.0 b
44.5 c
45.2 d 		29.2 a
0.0 b
54.3 c
44.6 d 		37.9 a
0.0 b
58.0 c
46.3 d 		21.8 a
0.0 b
43.3 c
52.2 d 		36.6 a
0.0 b 		23.6 a
0.0 b
61.0 c
44.3 d 		  39.7 a
0.0 b
46.1 d 		36.5 a
0.0 b
54.8 c
42.6 d
NC
NC
NC
NC		  
NC
NC
MP2FU
NC
NC
NC
NC
NC
NC
NC
NC		 20.0 a
0.0 b
45.2 c
45.3 d 		28.6 a
0.0 b
54.8 c
44.7 d 		37.1 a
0.0 b
58.4 c
46.3 d 		21.6 a
0.0 b
44.0 c
52.2 d 		36.1 a
0.0 b
NC
NC		    
NC
NC
NC
NC		    
NC
NC
MP3         28.0 a
0.0 b 		                       
MP4        
NC
NC		                        
B2PLYP         21.1 a
0.0 b
36.1 d 		  41.0 a
0.0 b
38.7 d 		                   
Configuration interaction CID  
NC
NC
NC
NC
NC
NC		 24.2 a
0.0 b
46.5 c
53.3 d 		   
NC
NC		                  
CISD  
NC
NC
NC
NC
NC
NC		 23.7 a
0.0 b
46.0 c
52.9 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 72.9 a
0.0 b
57.0 c
48.4 d 		20.0 a
0.0 b
33.7 c
59.4 d 		78.4 a
0.0 b
60.8 c
48.1 d 		35.0 a
0.0 b
41.5 c
59.9 d 		85.1 a
0.0 b
68.6 c
49.7 d 		84.7 a
0.0 b
68.6 c
50.0 d
density functional B1B95 22.7 a
0.0 b
58.8 c
26.2 d 		-12.5 a
0.0 b
47.4 c
32.7 d 		       
B3LYP 38.9 a
0.0 b
55.0 c
27.7 d 		9.0 a
0.0 b
42.6 c
33.5 d 		47.5 a
0.0 b
56.9 c
25.9 d 		23.6 a
0.0 b
47.3 c
33.9 d 		47.7 a
0.0 b
63.2 c
25.5 d 		47.7 a
0.0 b
63.0 c
25.9 d
Moller Plesset perturbation MP2FC 54.0 a
0.0 b
40.5 c
48.4 d 		4.8 a
0.0 b
37.9 c
50.1 d 		62.0 a
0.0 b
43.3 c
46.2 d 		20.4 a
0.0 b
44.0 c
48.5 d 		65.6 a
0.0 b
50.4 c
47.0 d 		65.3 a
0.0 b
50.3 c
47.3 d
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*   35.6 a
0.0 b 		39.8 a
0.0 b 		    39.8 a
0.0 b
MP2FC// B3LYP/6-31G*   36.1 a
0.0 b 		       
MP2FC// MP2FC/6-31G* 34.5 a
0.0 b 		37.9 a
0.0 b 		35.9 a
0.0 b 		40.1 a
0.0 b 		36.0 a
0.0 b
67.4 c
44.1 d 		35.9 a
0.0 b
MP4// HF/6-31G*   37.7 a
0.0 b 		       
MP4// MP2/6-31G* 35.3 a
0.0 b 		         
Coupled Cluster CCSD// HF/6-31G*   40.4 a
0.0 b 		       
CCSD(T)// HF/6-31G*   39.6 a
0.0 b 		       
CCSD(T)//B3LYP/6-31G(2df,p)     38.1 a
0.0 b
64.2 c
45.6 d 		    38.1 a
0.0 b
64.2 c
45.6 d
CCSD// MP2FC/6-31G* 38.0 a
0.0 b 		  40.9 a
0.0 b 		  40.1 a
0.0 b
63.2 c
51.2 d 		40.9 a
0.0 b
CCSD(T)// MP2FC/6-31G* 38.0 a
0.0 b 		  40.4 a
0.0 b 		  40.2 a
0.0 b
65.4 c
46.7 d 		40.4 a
0.0 b
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.