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

Isomers of C3H6O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH2COOH 79094 Propanoic Acid   sketch of Propanoic Acid
b CH3COOCH3 79209 methyl acetate 0.0 sketch of methyl acetate
c HCOOC2H5 109944 Ethyl formate 10.5 sketch of Ethyl formate
d C3H6O2 646060 1,3-Dioxolane 110.8 sketch of 1,3-Dioxolane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 185.7 a
0.0 b
11.0 d
PM3 183.4 a
0.0 b
281.1 d
PM6 -31.5 a
0.0 b
26.7 c
70.7 d
MNDOd
0.0 b
2.8 d
composite G1 -34.4 a
0.0 b
21.8 c
128.3 d
G2MP2 -36.3 a
0.0 b
20.0 c
125.1 d
G2 -36.4 a
0.0 b
20.5 c
88.5 d
G3 -69.6 a
0.0 b
-10.6 c
58.1 d
G3B3 -38.4 a
0.0 b
20.1 c
123.1 d
G3MP2
0.0 b
127.1 d
G4
0.0 b
19.8 c
119.4 d
CBS-Q 184.8 a
0.0 b
243.3 c
347.3 d
molecular mechanics MM3
0.0 b
109.3 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 daug-cc-pVTZ
hartree fock HF 4.2 a
0.0 b
22.2 c
-49.0 d
-24.3 a
0.0 b
24.6 c
99.0 d
-24.3 a
0.0 b
24.6 c
99.0 d
-35.4 a
0.0 b
26.7 c
118.9 d
-17.5 a
0.0 b
20.8 c
121.6 d
-36.9 a
0.0 b
21.3 c
123.0 d
-37.2 a
0.0 b
21.0 c
385.7 d
-26.4 a
0.0 b
20.0 c
126.1 d
-38.7 a
0.0 b
20.6 c
126.5 d
-34.2 a
0.0 b
21.8 c
124.3 d

0.0 b
21.1 c
124.4 d
-35.7 a
0.0 b
20.3 c
385.6 d
-39.1 a
0.0 b
21.1 c
127.6 d
-35.6 a
0.0 b
20.6 c
124.3 d
-41.4 a
0.0 b
20.2 c
118.3 d
-35.1 a
0.0 b
20.6 c
122.7 d

0.0 b
124.3 d
-35.1 a
0.0 b
20.6 c
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
 
BLYP
0.0 b
36.0 d

0.0 b
127.4 d

0.0 b
127.4 d
-3696.1 a
0.0 b
-3657.0 c
-3537.3 d
-16.5 a
0.0 b
15.5 c
130.4 d
-26.5 a
0.0 b
15.7 c
131.7 d
-31.5 a
0.0 b
16.0 c
132.3 d
-23.0 a
0.0 b
14.9 c
140.9 d
-33.7 a
0.0 b
15.5 c
142.2 d
-25.6 a
0.0 b
16.3 c
129.1 d

NC
NC
NC
-31.7 a
0.0 b
15.3 c
131.2 d
-31.9 a
0.0 b
16.0 c
138.2 d

0.0 b
14.8 c
124.9 d

NC

0.0 b
138.2 d
 
B1B95
0.0 b
21.3 c
9.1 d
-13.4 a
0.0 b
103.9 d
-13.4 a
0.0 b
103.7 d
-18.8 a
0.0 b
37.3 c
119.7 d
-25.5 a
0.0 b
18.3 c
6.2 a
0.0 b
50.1 c
113.5 d
-28.1 a
0.0 b
30.1 c
112.9 d
-18.0 a
0.0 b
29.1 c
118.3 d
-29.9 a
0.0 b
30.0 c
119.9 d
-24.8 a
0.0 b
29.5 c
110.0 d

NC

NC
-30.3 a
0.0 b
28.7 c
113.5 d
-39.0 a
0.0 b
18.9 c
112.5 d
-44.1 a
0.0 b
18.3 c
104.7 d
-38.9 a
0.0 b
19.0 c

0.0 b
112.5 d
 
B3LYP
0.0 b
17.5 c
10.9 d
-18.9 a
0.0 b
19.6 c
114.5 d
-18.9 a
0.0 b
19.6 c
114.5 d
-27.1 a
0.0 b
21.3 c
127.4 d
-20.8 a
0.0 b
17.6 c
120.8 d
-31.3 a
0.0 b
18.0 c
122.2 d
-35.1 a
0.0 b
18.1 c
122.4 d
-26.1 a
0.0 b
16.9 c
130.0 d
-37.4 a
0.0 b
17.6 c
131.4 d
-30.0 a
0.0 b
18.5 c

0.0 b
18.6 c
126.1 d
-36.1 a
0.0 b
17.4 c
372.2 d
-35.9 a
0.0 b
17.6 c
122.4 d
-35.3 a
0.0 b
17.9 c
127.6 d
-40.7 a
0.0 b
17.0 c
116.3 d
-35.5 a
0.0 b
18.0 c

0.0 b
127.6 d
 
B3LYPultrafine  
NC
    -20.8 a
0.0 b
17.6 c
120.7 d

NC

NC

NC
 
NC

NC

NC
NC
NC
-35.3 a
0.0 b
18.0 c
NC
NC
-35.6 a
0.0 b
18.1 c
   
B3PW91
0.0 b
17.6 c
10.5 d
-27.2 a
0.0 b
20.1 c
107.4 d
-27.2 a
0.0 b
20.1 c
107.4 d
-33.2 a
0.0 b
22.2 c
121.4 d
-26.6 a
0.0 b
18.2 c
113.1 d
-37.3 a
0.0 b
18.7 c
114.6 d
-40.0 a
0.0 b
18.8 c
113.5 d
-30.7 a
0.0 b
17.3 c
119.5 d
-42.5 a
0.0 b
18.2 c
121.1 d
-35.9 a
0.0 b
19.2 c
112.2 d

NC
NC
NC
-40.8 a
0.0 b
18.5 c
114.5 d
-40.2 a
0.0 b
18.7 c
116.4 d

0.0 b
18.0 c
107.0 d

NC

0.0 b
116.4 d
 
mPW1PW91
0.0 b
18.0 c
2.1 d
-33.6 a
0.0 b
15.5 c
101.6 d
-28.6 a
0.0 b
20.5 c
101.7 d
-34.7 a
0.0 b
22.8 c
116.8 d
-32.4 a
0.0 b
13.9 c
108.6 d
-43.3 a
0.0 b
14.3 c
110.2 d
-45.9 a
0.0 b
14.5 c
109.6 d
-36.1 a
0.0 b
13.0 c
114.8 d
-43.4 a
0.0 b
18.6 c
116.6 d
-37.1 a
0.0 b
19.6 c
108.0 d

NC
NC
NC
-46.7 a
0.0 b
14.0 c
110.4 d
-45.8 a
0.0 b
14.4 c
107.3 d
-45.5 a
0.0 b
18.3 c
103.0 d
NC
NC

0.0 b
107.3 d
 
M06-2X
NC

NC

  c
  d
NC
NC
  a
  c
NC
NC
NC
NC

NC

NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
PBEPBE
0.0 b
30.9 d

0.0 b
17.4 c
113.1 d

0.0 b
17.4 c
113.1 d
-29.8 a
0.0 b
19.3 c
128.1 d
-24.7 a
0.0 b
16.2 c
117.5 d
-35.1 a
0.0 b
16.6 c
119.0 d
-39.2 a
0.0 b
16.9 c
118.5 d
-29.9 a
0.0 b
15.5 c
124.6 d
-41.4 a
0.0 b
16.3 c
126.2 d
-29.3 a
0.0 b
21.9 c
115.1 d

  c
  d
NC
NC
-39.3 a
0.0 b
16.4 c
118.1 d
-39.6 a
0.0 b
16.9 c
120.7 d
-43.9 a
0.0 b
16.1 c
110.7 d
NC
NC

0.0 b
120.7 d
 
PBEPBEultrafine         -24.6 a
0.0 b
16.3 c
355.2 d

NC

NC

NC
 
NC

NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
   
PBE1PBE
NC
NC
NC
NC
NC
NC
NC
-28.7 a
0.0 b
18.5 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
HSEh1PBE
NC
-28.5 a
0.0 b
20.5 c
102.7 d
NC
NC
NC
NC
-28.2 a
0.0 b
18.5 c
NC
NC

0.0 b
19.1 c
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
-41.8 a
0.0 b
18.9 c
NC
NC
NC
NC
   
TPSSh
NC

NC

NC

NC

0.0 b
17.1 c
110.1 d

NC

  c

NC

NC
-23.4 a
0.0 b
17.9 c

NC

NC

NC

0.0 b
17.2 c

NC

NC
   
wB97X-D
NC

NC

  c

NC

  c

NC

  c

NC

  c

NC

NC

  c

  c

  c

NC

  c
   
B97D3  
0.0 b
17.1 c
598.3 d

NC

NC

  c

NC

  c

NC

  c

NC

  c

  c

NC

  c

NC

  c
   
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 7.8 a
0.0 b
17.0 c
41.0 d
-25.6 a
0.0 b
17.4 c
133.2 d
-25.6 a
0.0 b
17.4 c
133.2 d
-37.4 a
0.0 b
19.6 c
146.9 d
-31.6 a
0.0 b
16.3 c
373.8 d
-40.5 a
0.0 b
15.9 c
123.3 d
  a
  c
-35.5 a
0.0 b
15.6 c
378.0 d
-50.6 a
0.0 b
14.6 c
126.0 d
-40.7 a
0.0 b
18.1 c
116.9 d

NC

  c
  d
-48.8 a
0.0 b
15.0 c
129.1 d
-45.9 a
0.0 b
117.1 d
-49.3 a
0.0 b
15.4 c
115.3 d
-45.4 a
0.0 b
16.7 c

0.0 b
117.1 d
 
MP2=FULL NC
NC
-25.6 a
0.0 b
17.4 c
133.1 d
-25.6 a
0.0 b
17.4 c
133.1 d
-37.4 a
0.0 b
19.6 c
146.8 d
-31.4 a
0.0 b
16.6 c
123.5 d
-40.2 a
0.0 b
16.3 c
123.4 d
-41.5 a
0.0 b
17.2 c
120.6 d
-36.1 a
0.0 b
15.8 c
129.6 d
-51.1 a
0.0 b
14.8 c
125.7 d
NC
NC

NC

NC
-48.6 a
0.0 b
15.2 c
129.3 d
-46.5 a
0.0 b
16.5 c
116.5 d
NC
NC
NC
NC

0.0 b
116.5 d
 
MP3         -32.9 a
0.0 b
18.1 c
109.1 d
 
  c
       
NC

NC

NC
       
MP3=FULL  
NC

NC

NC

0.0 b
18.4 c

NC

0.0 b
19.0 c

NC

NC

NC

NC

NC

NC
 
NC
     
MP4  
0.0 b
16.8 c
    -27.1 a
0.0 b
16.5 c
     
NC
     
NC
         
MP4=FULL   NC
NC
    NC                          
B2PLYP
NC
NC
NC
NC
NC
NC
NC
-24.2 a
0.0 b
17.0 c
123.4 d
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
-38.4 a
0.0 b
17.3 c
NC
NC

NC
   
B2PLYP=FULL
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
   
Configuration interaction CID   -26.0 a
0.0 b
21.0 c
-26.0 a
0.0 b
21.0 c
-37.2 a
0.0 b
23.4 c
-29.3 a
0.0 b
19.4 c
112.6 d
    -31.9 a
0.0 b
18.8 c
   
NC
 
NC
         
CISD   -25.1 a
0.0 b
20.7 c
-25.1 a
0.0 b
-36.3 a
0.0 b
23.1 c
-28.6 a
0.0 b
19.3 c
113.9 d
    -31.4 a
0.0 b
       
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   -23.5 a
0.0 b
17.5 c
117.0 d
-23.5 a
0.0 b
17.5 c
117.0 d
-34.8 a
0.0 b
19.7 c
132.0 d
-29.5 a
0.0 b
16.6 c
118.9 d
-37.3 a
0.0 b
16.2 c
118.0 d
-38.4 a
0.0 b
-32.7 a
0.0 b
16.2 c
124.2 d
-45.6 a
0.0 b
NC
NC
  NC
NC
NC
NC
NC
  NC      
QCISD(T)        
0.0 b
16.0 c
   
NC
      NC
NC
NC
NC
 
NC
     
QCISD(T)=FULL        
NC
 
NC
         
NC
 
NC
     
Coupled Cluster CCD   -25.7 a
0.0 b
18.6 c
108.7 d
-25.6 a
0.0 b
108.7 d
-37.3 a
0.0 b
123.0 d
-31.5 a
0.0 b
17.5 c
112.0 d
-39.3 a
0.0 b
16.9 c
111.0 d
-40.2 a
0.0 b
-34.4 a
0.0 b
NC
NC
NC
NC
  NC
NC
NC
NC
NC NC
NC
     
CCSD         -30.2 a
0.0 b
16.8 c

NC

NC

NC

NC

NC
  NC
NC
NC
NC
  NC
NC
     
CCSD=FULL         NC              
NC
         
CCSD(T)         NC    
NC
      NC            
CCSD(T)=FULL         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 -33.4 a
0.0 b
25.5 c
97.6 d
-24.3 a
0.0 b
20.7 c
105.1 d
-35.3 a
0.0 b
24.1 c
97.6 d
-26.8 a
0.0 b
19.7 c
112.1 d
-36.5 a
0.0 b
27.8 c
104.4 d
-36.7 a
0.0 b
27.8 c
104.5 d
    -36.2 a
0.0 b
20.6 c
density functional BLYP                
NC
B1B95
0.0 b
98.2 d

0.0 b
92.4 d
           
NC
B3LYP -27.4 a
0.0 b
21.0 c
103.7 d
-23.3 a
0.0 b
17.6 c
103.5 d
-27.5 a
0.0 b
19.1 c
104.7 d
-24.9 a
0.0 b
16.5 c
110.5 d
-28.9 a
0.0 b
23.8 c
113.6 d
-28.7 a
0.0 b
23.6 c
114.4 d
    -36.4 a
0.0 b
17.9 c
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                   a
  c
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D
NC

NC

NC

NC

NC

NC
   
NC
B97D3                
NC
Moller Plesset perturbation MP2 -35.6 a
0.0 b
18.3 c
126.0 d
-32.4 a
0.0 b
16.6 c
110.5 d
-36.6 a
0.0 b
16.2 c
125.6 d
-34.0 a
0.0 b
15.0 c
115.0 d
-37.5 a
0.0 b
19.0 c
134.7 d
-37.6 a
0.0 b
18.9 c
135.0 d
    -46.2 a
0.0 b
16.5 c
MP2=FULL                
NC
MP3                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC

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 b
96.5 d

0.0 b
140.6 d
 
0.0 b
140.6 d
MP2FC// B3LYP/6-31G*  
0.0 b
95.1 d
     
MP2FC// MP2FC/6-31G*
0.0 b

NC

0.0 b

0.0 b
366.2 d

0.0 b
MP4// HF/6-31G*  
0.0 b
91.7 d
     
MP4// MP2/6-31G*
0.0 b
       
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
89.3 d

0.0 b
 
0.0 b
CCSD(T)// HF/6-31G*  
0.0 b
93.3 d

0.0 b
 
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
 
0.0 b
CCSD// MP2FC/6-31G*
0.0 b
 
0.0 b
 
0.0 b
CCSD(T)// MP2FC/6-31G*
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 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.