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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 78988 Methyl glyoxal   sketch of Methyl glyoxal
c C3H4O2 79107 2-Propenoic acid 0.0 sketch of 2-Propenoic acid
d C3H4O2 542789 propanedial   sketch of propanedial
e C3H4O2 9000128 propenalol   sketch of propenalol
f HOCHCCHOH 9000400 allenediol   sketch of allenediol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
NC
NC
NC
G2MP2
NC
NC
NC
G2
NC
NC
NC
G3 43.4 a
41.5 b
0.0 c
61.7 d
50.1 e
G3B3 43.6 a
41.3 b
0.0 c
G3MP2 46.0 a
0.0 c
62.1 d
50.8 e
G4
NC
NC
CBS-Q 40.9 a
39.6 b
0.0 c
60.3 d
49.1 e
168.2 f

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
-21.1 b
0.0 c
1.9 d
29.0 e
179.7 f
61.8 a
56.9 b
0.0 c
78.5 d
51.2 e
199.0 f
61.8 a
56.9 b
0.0 c
78.5 d
51.2 e
199.0 f
93.7 a
52.0 b
0.0 c
70.9 d
53.3 e
198.1 f
  50.0 a
39.4 b
0.0 c
56.9 d
58.9 e
223.2 f
56.6 a
43.3 b
0.0 c
59.0 d
59.4 e
217.0 f
41.7 a
26.7 b
0.0 c
42.8 d
62.0 e
233.1 f
56.4 a
41.3 b
0.0 c
217.2 f
45.5 a
37.2 b
0.0 c
55.4 d
60.2 e
220.0 f
52.4 a
0.0 c
56.7 d
60.4 e
55.8 a
42.4 b
0.0 c
59.2 e
211.8 f
56.4 a
38.4 b
0.0 c
56.0 d
58.6 e
221.8 f
54.4 a
43.7 b
0.0 c
59.0 d
60.7 e
214.1 f
53.7 a
40.3 b
0.0 c
54.6 d
58.0 e
212.3 f
53.8 a
43.6 b
0.0 c
211.1 f
54.4 a
0.0 c
59.0 d
60.7 e
density functional LSDA -128.1 a
17.3 b
0.0 c
39.6 d
-106.5 e
167.5 f
0.1 a
49.4 b
0.0 c
75.7 d
-28.8 e
180.6 f
0.1 a
49.4 b
0.0 c
75.7 d
-28.8 e
180.6 f
25.1 a
51.3 b
0.0 c
75.5 d
-6.7 e
179.1 f
-9.1 a
44.5 b
0.0 c
65.1 d
-4.1 e
183.0 f
2.0 a
55.0 b
0.0 c
75.7 d
-12.2 e
173.8 f
11.2 a
59.7 b
0.0 c
78.0 d
-5.5 e
166.7 f
1.4 a
46.3 b
0.0 c
65.5 d
9.3 e
182.7 f
16.2 a
60.4 b
0.0 c
80.1 d
-2.3 e
168.5 f
-0.2 a
56.7 b
0.0 c
77.0 d
-12.4 e
167.8 f
 
NC
NC
7.3 a
57.0 b
0.0 c
77.9 d
-14.1 e
171.2 f
15.4 a
64.3 b
0.0 c
82.1 d
-3.7 e
162.3 f
12.3 a
62.9 b
0.0 c
79.2 d
-7.2 e
160.8 f

NC
NC
15.4 a
0.0 c
82.1 d
-3.7 e
SVWN   0.1 a
49.4 b
0.0 c
-28.9 e
180.6 f
    -9.1 a
44.5 b
0.0 c
-4.1 e
183.0 f

NC
NC
11.2 a
59.7 b
0.0 c
-5.3 e
166.7 f

NC
NC

NC
NC

NC
NC
   
NC
NC

NC
NC

NC
NC

NC
NC
 
BLYP -96.4 a
-3.0 b
0.0 c
20.8 d
-69.2 e
171.7 f
20.5 a
28.1 b
0.0 c
56.2 d
-1.5 e
183.6 f
20.5 a
28.1 b
0.0 c
56.2 d
-1.5 e
183.6 f
48.7 a
32.0 b
0.0 c
56.2 d
19.6 e
181.1 f
21.7 a
22.3 b
0.0 c
43.2 d
21.3 e
189.4 f
32.4 a
32.8 b
0.0 c
53.9 d
19.9 e
180.4 f
42.9 a
38.8 b
0.0 c
56.9 d
26.6 e
172.3 f
33.4 a
25.7 b
0.0 c
45.5 d
29.8 e
187.6 f
46.5 a
38.7 b
0.0 c
174.7 f
31.5 a
34.9 b
0.0 c
55.5 d
20.9 e
173.9 f
 
NC
NC
38.6 a
35.6 b
0.0 c
56.9 d
18.1 e
177.6 f
46.9 a
43.0 b
0.0 c
60.8 d
28.0 e
169.1 f
43.9 a
0.0 c
  46.9 a
0.0 c
60.8 d
28.0 e
B1B95 -110.1 a
-1.2 b
0.0 c
180.2 f
15.1 a
53.2 b
0.0 c
202.3 f
15.1 a
53.2 b
0.0 c
202.3 f
43.2 a
55.3 b
0.0 c
200.8 f
5.3 a
28.8 b
0.0 c
198.2 f
17.1 a
66.9 b
0.0 c
236.3 f
24.8 a
56.9 b
0.0 c
63.5 d
34.0 e
194.3 f
13.1 a
42.9 b
0.0 c
211.3 f
27.4 a
57.0 b
0.0 c
196.5 f
14.5 a
54.2 b
0.0 c
193.8 f
 
NC
NC
21.8 a
53.9 b
0.0 c
197.8 f
25.0 a
47.2 b
0.0 c
177.3 f
24.1 a
46.2 b
0.0 c
175.5 f

NC
NC
25.0 a
0.0 c
B3LYP -101.3 a
-7.4 b
0.0 c
17.4 d
-52.8 e
173.6 f
26.4 a
34.6 b
0.0 c
61.4 d
13.1 e
188.9 f
26.4 a
34.6 b
0.0 c
61.4 d
13.2 e
188.9 f
54.8 a
37.1 b
0.0 c
60.6 d
28.4 e
185.5 f
20.5 a
25.8 b
0.0 c
47.2 d
30.3 e
198.3 f
32.0 a
36.9 b
0.0 c
58.4 d
29.4 e
188.7 f
41.5 a
42.4 b
0.0 c
61.6 d
34.1 e
177.1 f
31.3 a
28.6 b
0.0 c
49.1 d
37.4 e
196.7 f
45.1 a
42.2 b
0.0 c
182.9 f
30.9 a
38.5 b
0.0 c
59.9 d
30.2 e
182.5 f
44.2 a
0.0 c
46.7 a
43.2 b
0.0 c
34.9 e
178.2 f
38.2 a
38.9 b
0.0 c
60.0 d
28.0 e
186.3 f
45.0 a
46.2 b
0.0 c
35.2 e
177.7 f
42.6 a
45.1 b
0.0 c
62.9 d
32.6 e
174.9 f

NC
NC
45.0 a
0.0 c
35.2 e
B3LYPultrafine         20.5 a
25.8 b
0.0 c
198.4 f
             
NC
NC
NC
NC
NC

NC
NC

NC
NC
 
B3PW91 -109.8 a
-7.7 b
0.0 c
16.0 d
-54.2 e
176.1 f
16.4 a
38.3 b
0.0 c
64.0 d
10.4 e
187.6 f
16.4 a
38.3 b
0.0 c
64.0 d
10.4 e
187.6 f
44.5 a
39.4 b
0.0 c
62.0 d
27.5 e
184.7 f
8.0 a
28.8 b
0.0 c
49.2 d
29.5 e
196.9 f
19.8 a
40.2 b
0.0 c
60.7 d
27.8 e
186.8 f
27.2 a
44.3 b
0.0 c
62.7 d
31.6 e
180.3 f
16.1 a
30.1 b
0.0 c
49.3 d
35.8 e
196.3 f
30.7 a
44.3 b
0.0 c
181.8 f
18.1 a
41.3 b
0.0 c
61.9 d
28.3 e
181.3 f
 
NC
NC
24.5 a
40.9 b
0.0 c
60.9 d
25.7 e
185.2 f
29.3 a
48.0 b
0.0 c
65.9 d
32.2 e
176.2 f
26.9 a
0.0 c
  29.3 a
0.0 c
65.9 d
32.2 e
mPW1PW91 -112.3 a
-8.2 b
0.0 c
15.9 d
-50.7 e
177.0 f
16.1 a
35.4 b
0.0 c
60.7 d
7.9 e
184.4 f
16.1 a
40.6 b
0.0 c
66.0 d
12.9 e
189.5 f
44.2 a
40.9 b
0.0 c
63.3 d
28.8 e
186.5 f
6.1 a
25.0 b
0.0 c
45.4 d
26.5 e
195.1 f
18.2 a
36.7 b
0.0 c
57.0 d
25.0 e
184.7 f
25.7 a
41.0 b
0.0 c
59.5 d
28.9 e
178.4 f
13.8 a
26.1 b
0.0 c
45.0 d
32.7 e
194.7 f
28.6 a
45.0 b
0.0 c
184.4 f
16.2 a
42.2 b
0.0 c
62.7 d
29.9 e
184.0 f
 
NC
NC
22.9 a
37.0 b
0.0 c
56.9 d
22.8 e
183.3 f
27.3 a
48.7 b
0.0 c
66.8 d
33.5 e
178.7 f
24.9 a
46.3 b
0.0 c
177.3 f

NC
NC
27.3 a
0.0 c
66.8 d
33.5 e
M06-2X
NC
NC

NC
NC

NC
NC

NC
NC
18.0 a
33.0 b
0.0 c
40.1 e
199.2 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
PBEPBE -109.6 a
-0.0 b
0.0 c
22.6 d
-76.4 e
174.9 f
5.2 a
32.8 b
0.0 c
59.7 d
-11.8 e
184.0 f
5.2 a
32.8 b
0.0 c
59.7 d
-11.8 e
184.0 f
34.2 a
35.5 b
0.0 c
58.9 d
15.0 e
182.2 f
3.8 a
26.8 b
0.0 c
46.6 d
17.0 e
189.0 f
15.2 a
37.8 b
0.0 c
57.9 d
14.2 e
179.3 f
24.1 a
42.7 b
0.0 c
60.1 d
20.6 e
172.4 f
12.7 a
28.7 b
0.0 c
47.2 d
25.4 e
188.3 f
27.0 a
42.6 b
0.0 c
174.5 f
13.3 a
39.6 b
0.0 c
59.3 d
14.7 e
173.6 f
25.7 a
0.0 c

NC
NC
20.3 a
39.4 b
0.0 c
59.7 d
11.5 e
177.5 f
26.2 a
47.0 b
0.0 c
63.8 d
20.9 e
168.0 f
24.0 a
45.5 b
0.0 c
166.4 f

NC
NC
26.2 a
0.0 c
63.8 d
20.9 e
PBEPBEultrafine         3.8 a
26.8 b
0.0 c
189.0 f
             
NC
NC

NC
NC

NC
NC

NC
NC
 
PBE1PBE
NC
NC

NC
NC

NC
NC

NC
NC
3.9 a
30.0 b
0.0 c
30.3 e
200.0 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
HSEh1PBE
NC
NC

NC
NC

NC
NC

NC
NC
6.6 a
29.9 b
0.0 c
29.9 e
199.8 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
TPSSh             19.4 a
0.0 c
57.4 d
27.0 e
                   
Moller Plesset perturbation MP2 -79.3 a
-52.3 b
0.0 c
-28.6 d
15.5 e
217.5 f
39.4 a
20.9 b
0.0 c
47.5 d
40.0 e
212.5 f
39.4 a
20.9 b
0.0 c
47.5 d
40.0 e
212.5 f
68.5 a
21.2 b
0.0 c
46.9 d
49.3 e
207.8 f
20.4 a
22.8 b
0.0 c
44.5 d
45.2 e
220.4 f
29.2 a
31.6 b
0.0 c
54.3 d
44.6 e
212.2 f

NC
NC
NC
NC
21.8 a
20.9 b
0.0 c
43.3 d
52.2 e
222.1 f
36.6 a
36.2 b
0.0 c
202.6 f
23.6 a
38.5 b
0.0 c
61.0 d
44.3 e
203.3 f
  39.7 a
38.1 b
0.0 c
46.1 e
199.7 f
36.5 a
32.9 b
0.0 c
54.8 d
42.6 e
208.6 f
NC
NC
NC
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
20.0 a
23.3 b
0.0 c
45.2 d
45.3 e
220.4 f
28.6 a
31.9 b
0.0 c
54.8 d
44.7 e
212.2 f
37.1 a
37.4 b
0.0 c
58.4 d
46.3 e
203.6 f
21.6 a
21.5 b
0.0 c
44.0 d
52.2 e
221.7 f
36.1 a
36.7 b
0.0 c
202.2 f

NC
NC
NC
NC
 
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC

NC
NC

NC
NC
MP3         28.0 a
28.5 b
0.0 c
211.0 f
                       
MP3=FULL         27.5 a
0.0 c
49.3 d
51.8 e
                       
MP4  
NC
NC
NC
   
NC
NC
NC
NC
     
NC
NC
   
NC
NC

NC
NC
       
MP4=FULL  
NC
NC
   
NC
NC
     
NC
NC
     
NC
NC

NC
NC
     
B2PLYP         21.1 a
0.0 c
36.1 e
                42.1 a
0.0 c
64.6 d
38.4 e
     
Configuration interaction CID  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
24.2 a
27.5 b
0.0 c
46.5 d
53.3 e
222.6 f
   
NC
NC
NC
NC
                 
CISD  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
23.7 a
27.0 b
0.0 c
46.0 d
52.9 e
223.7 f
   
NC
NC
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
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
   
QCISD(T)        
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
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
 
CCSD        
NC
NC
NC
NC
           
NC
NC

NC
NC
       
CCSD=FULL        
NC
NC
           
NC
NC

NC
NC
       
CCSD(T)        
NC
NC
NC
NC
           
NC
NC

NC
NC
       
CCSD(T)=FULL        
NC
NC
           
NC
NC

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
40.8 b
0.0 c
57.0 d
48.4 e
209.3 f
20.0 a
18.8 b
0.0 c
33.7 d
59.4 e
251.8 f
78.4 a
45.5 b
0.0 c
60.8 d
48.1 e
187.1 f
35.0 a
26.2 b
0.0 c
41.5 d
59.9 e
227.5 f
85.1 a
50.4 b
0.0 c
68.6 d
49.7 e
186.6 f
84.7 a
50.4 b
0.0 c
68.6 d
50.0 e
186.6 f
density functional B1B95 22.7 a
0.0 c
58.8 d
26.2 e
-12.5 a
0.0 c
47.4 d
32.7 e
       
B3LYP 38.9 a
32.9 b
0.0 c
55.0 d
27.7 e
190.0 f
9.0 a
22.6 b
0.0 c
42.6 d
33.5 e
210.1 f
47.5 a
36.1 b
0.0 c
56.9 d
25.9 e
173.1 f
23.6 a
27.9 b
0.0 c
47.3 d
33.9 e
191.3 f
47.7 a
38.9 b
0.0 c
63.2 d
25.5 e
171.5 f
47.7 a
38.8 b
0.0 c
63.0 d
25.9 e
172.3 f
Moller Plesset perturbation MP2 54.0 a
16.0 b
0.0 c
40.5 d
48.4 e
212.2 f
4.8 a
16.1 b
0.0 c
37.9 d
50.1 e
235.6 f
62.0 a
21.3 b
0.0 c
43.3 d
46.2 e
196.6 f
20.4 a
24.0 b
0.0 c
44.0 d
48.5 e
214.5 f
65.6 a
25.0 b
0.0 c
50.4 d
47.0 e
192.3 f
65.3 a
24.9 b
0.0 c
50.3 d
47.3 e
192.5 f

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 c
39.8 a
0.0 c
    39.8 a
0.0 c
MP2FC// B3LYP/6-31G*   36.1 a
0.0 c
       
MP2FC// MP2FC/6-31G* 34.5 a
0.0 c
37.9 a
0.0 c
35.9 a
0.0 c
40.1 a
0.0 c
36.0 a
0.0 c
67.4 d
44.1 e
35.9 a
0.0 c
MP4// HF/6-31G*   37.7 a
0.0 c
       
MP4// MP2/6-31G* 35.3 a
0.0 c
         
Coupled Cluster CCSD// HF/6-31G*   40.4 a
0.0 c
       
CCSD(T)// HF/6-31G*   39.6 a
0.0 c
       
CCSD(T)//B3LYP/6-31G(2df,p)     38.1 a
0.0 c
64.2 d
45.6 e
    38.1 a
0.0 c
64.2 d
45.6 e
CCSD// MP2FC/6-31G* 38.0 a
0.0 c
  40.9 a
0.0 c
  40.1 a
0.0 c
63.2 d
51.2 e
40.9 a
0.0 c
CCSD(T)// MP2FC/6-31G* 38.0 a
0.0 c
  40.4 a
0.0 c
  40.2 a
0.0 c
65.4 d
46.7 e
40.4 a
0.0 c
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.