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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 78988 Methyl glyoxal   sketch of Methyl glyoxal
b C3H4O2 542789 propanedial   sketch of propanedial
c C3H4O2 9000128 propenalol   sketch of propenalol
d HOCHCCHOH 9000400 allenediol   sketch of allenediol
e C3H4O2 79107 2-Propenoic acid 0.0 sketch of 2-Propenoic acid
f 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 215.7 a
198.0 b
203.2 c
0.0 e
92.5 f
PM3 175.9 a
1.7 b
15.8 c
297.8 d
0.0 e
50.8 f
PM6 -260.4 a
MNDOd
0.0 e
28.3 f
composite G1 NC
NC
NC
NC
G2MP2 NC
NC
NC
NC
G2 NC
NC
NC
NC
NC
G3 43.1 a
63.1 b
49.4 c
188.8 d
0.0 e
41.4 f
G3B3 42.9 a
62.0 b
48.4 c
0.0 e
41.6 f
G3MP2
63.5 b
50.1 c
0.0 e
44.0 f
G4 70.2 a
88.7 b
76.6 c
217.1 d
0.0 e
40.5 f
CBS-Q 41.1 a
-123.9 b
-144.3 c
169.4 d
0.0 e
39.0 f
Group additivity gaw
-283.0 f
molecular mechanics MM3
0.0 e
-85.6 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 daug-cc-pVTZ
hartree fock HF -19.9 a
2.7 b
27.6 c
180.4 d
0.0 e
-108.3 f
58.4 a
80.1 b
50.2 c
200.5 d
0.0 e
60.3 f
58.4 a
80.1 b
50.2 c
200.5 d
0.0 e
60.2 f
53.6 a
72.6 b
52.6 c
199.6 d
0.0 e
91.9 f
27.9 a
45.3 b
58.3 c
236.8 d
0.0 e
34.4 f
41.0 a
58.3 b
58.2 c
224.5 d
0.0 e
48.0 f
44.9 a
60.4 b
58.8 c
218.4 d
0.0 e
54.6 f
28.3 a
44.1 b
61.4 c
234.4 d
0.0 e
39.7 f
42.8 a
218.4 d
0.0 e
54.4 f
38.7 a
56.8 b
59.6 c
221.3 d
0.0 e
43.5 f

58.0 b
59.8 c
0.0 e
50.4 f
43.4 a
58.7 c
213.0 d
0.0 e
54.1 f
39.9 a
57.3 b
58.0 c
223.0 d
0.0 e
54.5 f
45.2 a
60.3 b
60.1 c
215.4 d
0.0 e
52.4 f
41.8 a
55.9 b
57.4 c
213.7 d
0.0 e
51.8 f
45.1 a
212.4 d
0.0 e
51.8 f

60.3 b
60.1 c
0.0 e
52.4 f
45.1 a
59.7 b
59.2 c
212.4 d
0.0 e
51.7 f
density functional LSDA
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
 
BLYP
21.3 b
-72.5 c
172.4 d
0.0 e
-99.0 f

57.5 b
-3.3 c
185.2 d
0.0 e
18.9 f

57.5 b
-3.3 c
185.2 d
0.0 e
18.9 f
33.5 a
57.5 b
18.1 c
182.5 d
0.0 e
47.0 f
23.9 a
44.3 b
19.7 c
190.5 d
0.0 e
19.6 f
34.5 a
55.0 b
18.4 c
181.6 d
0.0 e
30.3 f
40.5 a
58.2 b
25.2 c
173.7 d
0.0 e
40.8 f
27.4 a
46.8 b
28.4 c
188.9 d
0.0 e
31.3 f
40.4 a
176.0 d
0.0 e
44.5 f
36.6 a
56.8 b
19.4 c
175.2 d
0.0 e
29.5 f
  NC
NC
37.3 a
58.2 b
16.5 c
179.0 d
0.0 e
36.7 f
  a
  b
  c
  d

0.0 e
41.9 f
 
  b
  c
 
B1B95 0.3 a
180.8 d
0.0 e
-112.7 f
54.9 a
203.8 d
0.0 e
13.6 f
54.9 a
203.8 d
0.0 e
13.6 f

202.2 d
0.0 e
41.4 f

199.5 d
0.0 e
3.3 f

237.6 d
0.0 e
15.1 f

65.0 b
32.9 c
195.7 d
0.0 e
22.8 f

212.6 d
0.0 e
11.1 f

197.8 d
0.0 e
25.4 f
56.0 a
195.0 d
0.0 e
12.5 f
 
NC
55.7 a
199.1 d
0.0 e
19.9 f

178.7 d
0.0 e
23.0 f

177.0 d
0.0 e
22.1 f

NC
NC

0.0 e
23.0 f
 
B3LYP -5.8 a
18.1 b
-56.0 c
174.3 d
0.0 e
-104.0 f

63.1 b
11.4 c
190.4 d
0.0 e
24.8 f

63.1 b
11.4 c
190.4 d
0.0 e
24.8 f
38.6 a
62.2 b
27.1 c
186.9 d
0.0 e
53.0 f
27.4 a
48.7 b
28.9 c
199.6 d
0.0 e
18.4 f
38.6 a
59.8 b
28.1 c
189.9 d
0.0 e
29.9 f
44.0 a
63.0 b
32.8 c
178.1 d
0.0 e
39.4 f
30.3 a
50.6 b
36.2 c
198.0 d
0.0 e
29.2 f
43.9 a
184.2 d
0.0 e
43.0 f
40.1 a
61.4 b
28.9 c
183.8 d
0.0 e
28.9 f

0.0 e
42.2 f
44.6 a
33.7 c
179.4 d
0.0 e
44.8 f
40.5 a
61.5 b
26.7 c
187.6 d
0.0 e
36.2 f
47.9 a
-75.6 b
34.0 c
179.0 d
0.0 e
43.0 f
46.7 a
64.3 b
31.3 c
176.4 d
0.0 e
40.6 f
48.7 a
66.4 b
33.7 c
174.9 d
0.0 e
43.3 f

-75.6 b
34.0 c
0.0 e
43.0 f
 
B3LYPultrafine         27.4 a
199.6 d
0.0 e
18.4 f
              NC
NC
NC
NC
NC
NC
NC
48.7 a
66.4 b
33.8 c
175.0 d
0.0 e
43.2 f
   
B3PW91 -6.2 a
16.7 b
-57.4 c
176.8 d
0.0 e
-112.5 f

65.7 b
8.6 c
189.1 d
0.0 e
14.8 f

65.7 b
8.6 c
189.1 d
0.0 e
14.8 f
40.9 a
63.7 b
26.1 c
186.1 d
0.0 e
42.6 f
30.4 a
50.6 b
28.1 c
198.1 d
0.0 e
5.9 f
41.9 a
62.1 b
26.4 c
188.0 d
0.0 e
17.7 f
46.0 a
64.1 b
30.3 c
181.6 d
0.0 e
25.1 f
31.8 a
50.8 b
34.6 c
197.5 d
0.0 e
14.1 f
46.1 a
183.0 d
0.0 e
28.6 f
43.0 a
63.3 b
26.9 c
182.5 d
0.0 e
16.0 f
  NC
NC
42.6 a
62.5 b
24.2 c
186.4 d
0.0 e
22.4 f
49.7 a
67.2 b
30.8 c
177.4 d
0.0 e
27.2 f

0.0 e
24.8 f
 
67.2 b
30.8 c
0.0 e
27.2 f
 
mPW1PW91 -6.7 a
16.6 b
-53.9 c
177.7 d
0.0 e
-115.0 f

62.4 b
6.1 c
185.9 d
0.0 e
14.5 f

67.3 b
11.1 c
190.9 d
0.0 e
14.6 f
42.2 a
64.7 b
27.6 c
187.7 d
0.0 e
42.5 f
26.6 a
46.8 b
25.2 c
196.3 d
0.0 e
4.0 f
38.4 a
58.5 b
23.7 c
185.9 d
0.0 e
16.1 f
42.8 a
61.0 b
27.6 c
179.7 d
0.0 e
23.6 f
27.8 a
46.7 b
31.6 c
195.9 d
0.0 e
11.8 f
46.8 a
185.6 d
0.0 e
26.5 f
43.9 a
64.3 b
28.6 c
185.2 d
0.0 e
14.1 f
  NC
NC
38.7 a
58.4 b
21.4 c
184.5 d
0.0 e
20.9 f
50.5 a
68.2 b
32.1 c
180.0 d
0.0 e
25.2 f
48.0 a
178.7 d
0.0 e
22.8 f
NC
NC

68.2 b
32.1 c
0.0 e
25.2 f
 
M06-2X NC
NC
NC
NC
47.7 a
70.6 b
20.3 c
187.2 d
0.0 e
26.5 f
NC
NC
34.5 a
39.1 c
200.5 d
0.0 e
16.0 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
PBEPBE
23.1 b
-79.7 c
175.6 d
0.0 e
-112.3 f

60.9 b
-13.1 c
185.6 d
0.0 e
3.6 f

60.9 b
-13.1 c
185.6 d
0.0 e
3.6 f
37.1 a
60.1 b
13.4 c
183.6 d
0.0 e
32.4 f
28.5 a
47.7 b
15.4 c
190.2 d
0.0 e
1.6 f
39.6 a
59.0 b
12.5 c
180.6 d
0.0 e
13.0 f
44.5 a
61.3 b
19.1 c
173.8 d
0.0 e
22.0 f
30.5 a
48.5 b
23.9 c
189.6 d
0.0 e
10.7 f
44.4 a
175.7 d
0.0 e
24.9 f
41.5 a
60.4 b
13.0 c
174.8 d
0.0 e
11.2 f
  NC
NC
41.3 a
61.0 b
9.8 c
178.7 d
0.0 e
18.3 f
48.9 a
65.0 b
19.3 c
169.3 d
0.0 e
24.1 f
47.2 a
167.8 d
0.0 e
21.9 f
NC
NC

65.0 b
19.3 c
0.0 e
24.1 f
 
PBEPBEultrafine         28.5 a
190.2 d
0.0 e
1.7 f
              NC
NC
NC
NC
NC
NC
NC
NC
   
PBE1PBE NC
NC

NC

NC
NC
NC
31.7 a
29.0 c
201.2 d
0.0 e
1.7 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
HSEh1PBE NC
NC

9.6 c
191.2 d
0.0 e
14.7 f

NC
NC
NC
31.6 a
28.5 c
201.0 d
0.0 e
4.5 f
NC
NC

31.0 c
0.0 e
24.4 f
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
51.1 a
31.4 c
179.7 d
0.0 e
26.0 f
NC
NC
NC
NC
   
TPSSh        
45.9 b
23.2 c
0.0 e
-1.3 f
 
58.7 b
25.6 c
0.0 e
17.3 f
    37.0 a
57.2 b
21.7 c
185.6 d
0.0 e
7.5 f
     
61.1 b
25.7 c
0.0 e
18.7 f
       
wB97X-D     38.9 a
63.5 b
20.9 c
197.6 d
0.0 e
18.9 f
 
35.0 c
208.3 d
0.0 e
6.4 f
 
37.3 c
191.5 d
0.0 e
25.8 f
 
61.6 b
38.0 c
192.8 d
0.0 e
28.9 f
   
58.5 b
37.1 c
188.0 d
0.0 e
29.2 f

37.3 c
191.5 d
0.0 e
25.8 f

63.1 b
37.7 c
188.1 d
0.0 e
26.9 f
 
62.7 b
37.5 c
184.8 d
0.0 e
26.7 f
   
B97D3  
61.5 b
-1.6 c
188.3 d
0.0 e
22.1 f
    26.8 a
45.5 b
20.7 c
195.1 d
0.0 e
19.0 f
  42.8 a
59.1 b
24.3 c
178.9 d
0.0 e
38.6 f
  42.1 a
60.1 b
25.0 c
180.7 d
0.0 e
41.1 f
  45.1 a
60.2 b
26.1 c
173.5 d
0.0 e
39.9 f
43.0 a
57.9 b
24.6 c
175.5 d
0.0 e
42.9 f
  46.0 a
61.7 b
24.6 c
174.7 d
0.0 e
40.5 f
  46.8 a
61.3 b
24.9 c
170.9 d
0.0 e
40.9 f
   
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 -51.0 a
-27.9 b
13.2 c
218.3 d
0.0 e
-82.0 f
22.1 a
48.8 b
38.5 c
214.2 d
0.0 e
37.7 f
22.1 a
48.8 b
38.5 c
214.2 d
0.0 e
37.7 f
22.3 a
48.0 b
48.3 c
209.5 d
0.0 e
66.5 f
24.1 a
45.5 b
44.0 c
221.8 d
0.0 e
18.3 f
32.9 a
55.7 b
43.4 c
213.6 d
0.0 e
27.0 f
  a
  b
  c
  d
22.2 a
43.2 b
51.2 c
223.5 d
0.0 e
19.7 f
37.5 a
204.0 d
0.0 e
34.4 f
39.9 a
62.1 b
43.1 c
204.6 d
0.0 e
21.6 f
  38.8 a
44.9 c
200.8 d
0.0 e
37.3 f
34.3 a
55.9 b
41.3 c
210.0 d
0.0 e
34.4 f
  a
  b
  c
  d
  f
NC
NC
NC
NC
NC
NC
NC

  b
  c
 
MP2=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
24.6 a
46.2 b
44.1 c
221.8 d
0.0 e
17.9 f
33.2 a
56.3 b
43.6 c
213.6 d
0.0 e
26.5 f
38.6 a
59.5 b
45.1 c
205.0 d
0.0 e
34.8 f
22.8 a
45.4 b
51.2 c
223.1 d
0.0 e
19.5 f
37.9 a
203.6 d
0.0 e
34.0 f
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
 
MP3         29.8 a
212.4 d
0.0 e
25.8 f
 
  f
                     
MP3=FULL        
50.4 b
50.8 c
0.0 e
25.3 f
 
NC
                     
MP4   NC
NC
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
NC      
B2PLYP        
34.9 c
0.0 e
19.0 f
               
65.9 b
37.1 c
0.0 e
40.0 f
       
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
28.9 a
47.7 b
52.4 c
223.9 d
0.0 e
22.1 f
    NC
NC
NC
NC
                   
CISD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
28.4 a
47.2 b
52.0 c
225.0 d
0.0 e
21.6 f
    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
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

NC
       
CCSD=FULL         NC
NC
            NC
NC
NC
NC

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

NC
       
CCSD(T)=FULL         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 42.4 a
58.5 b
47.8 c
211.0 d
0.0 e
71.0 f
20.4 a
35.1 b
58.8 c
253.5 d
0.0 e
18.0 f
47.0 a
62.2 b
47.4 c
188.2 d
0.0 e
76.5 f
27.8 a
42.8 b
59.3 c
228.7 d
0.0 e
32.9 f
51.9 a
70.1 b
49.1 c
187.9 d
0.0 e
83.2 f
51.9 a
70.1 b
49.3 c
187.9 d
0.0 e
82.8 f
    45.6 a
60.2 b
59.8 c
213.6 d
0.0 e
52.8 f
density functional B1B95
60.6 b
25.2 c
0.0 e
20.8 f

49.2 b
31.7 c
0.0 e
-14.5 f
             
B3LYP 34.5 a
56.8 b
26.4 c
191.8 d
0.0 e
37.0 f
24.3 a
44.2 b
32.3 c
212.0 d
0.0 e
7.0 f
37.7 a
58.4 b
24.6 c
174.3 d
0.0 e
45.5 f
29.6 a
48.6 b
32.7 c
192.5 d
0.0 e
21.5 f
40.6 a
64.9 b
24.1 c
172.8 d
0.0 e
45.7 f
40.5 a
64.7 b
24.5 c
173.6 d
0.0 e
45.7 f
    48.3 a
66.2 b
34.4 c
177.4 d
0.0 e
43.4 f
PBEPBE                 49.1 a
64.5 b
20.1 c
167.8 d
0.0 e
24.5 f
Moller Plesset perturbation MP2 17.2 a
41.5 b
47.4 c
214.3 d
0.0 e
52.0 f
17.4 a
39.3 b
49.0 c
237.6 d
0.0 e
2.7 f
22.3 a
44.2 b
45.3 c
197.9 d
0.0 e
59.9 f
25.3 a
45.1 b
47.4 c
215.7 d
0.0 e
18.1 f
26.2 a
51.3 b
46.0 c
193.6 d
0.0 e
63.6 f
26.1 a
51.2 b
46.3 c
193.8 d
0.0 e
63.3 f
    48.4 a
67.1 b
42.1 c
192.7 d
0.0 e
32.3 f

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 e
33.6 f

0.0 e
37.8 f
 
0.0 e
37.8 f
MP2FC// B3LYP/6-31G*  
0.0 e
34.1 f
     
MP2FC// MP2FC/6-31G*
0.0 e
32.4 f

0.0 e
35.8 f

0.0 e
33.9 f

0.0 e
38.0 f

0.0 e
33.9 f
MP4// HF/6-31G*  
0.0 e
35.7 f
     
MP4// MP2/6-31G*
0.0 e
33.2 f
       
Coupled Cluster CCSD// HF/6-31G*  
0.0 e
38.4 f

NC
 
NC
CCSD(T)// HF/6-31G*  
0.0 e
37.6 f

NC
 
NC
CCSD(T)//B3LYP/6-31G(2df,p)    
65.8 b
44.4 c
0.0 e
36.1 f
 
65.8 b
44.4 c
0.0 e
36.1 f
CCSD// MP2FC/6-31G*
0.0 e
36.0 f
 
0.0 e
38.8 f
 
0.0 e
38.8 f
CCSD(T)// MP2FC/6-31G*
0.0 e
35.9 f
 
0.0 e
38.3 f
 
0.0 e
38.3 f
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.