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

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

Isomers of C4H6O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H6O2 96333 2-Propenoic acid, methyl ester   sketch of 2-Propenoic acid, methyl ester
b C4H6O2 96480 γ–Butyrolactone   sketch of γ–Butyrolactone
c C4H6O2 107937 Crotonic Acid   sketch of Crotonic Acid
d C4H6O2 431038 2,3-Butanedione   sketch of 2,3-Butanedione
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-50.7 b
-49.2 c
-29.5 d
G2MP2 0.0 a
-52.9 b
-50.5 c
-32.1 d
G2 0.0 a
-52.7 b
-51.0 c
-32.4 d
G3 0.0 a
-51.9 b
-52.7 c
-30.5 d
G3B3 0.0 a
-51.4 b
-52.4 c
-30.1 d
G3MP2 0.0 a
-50.2 b
-29.8 d
CBS-Q
NC
NC

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 0.0 a
-187.1 b
-13.1 c
-42.9 d
0.0 a
-46.0 b
-30.7 c
-0.9 d
0.0 a
-46.0 b
-30.7 c
-0.9 d
0.0 a
-30.8 b
-51.2 c
-19.1 d
  0.0 a
-53.8 b
-50.5 c
-28.6 d
0.0 a
-49.4 b
-51.8 c
-25.4 d
0.0 a
-51.0 b
-39.4 c
-29.4 d
0.0 a
-47.9 b
-51.6 c
-28.1 d
0.0 a
-55.2 b
-48.4 c
-28.6 d
0.0 a
-49.3 b
0.0 a
-49.5 b
-50.0 c
-23.9 d
0.0 a
-48.6 b
-52.4 c
-31.8 d
0.0 a
-48.3 b
-50.2 c
-23.0 d
0.0 a
-56.5 b
-56.0 c
-32.1 d
0.0 a
-49.2 b
-23.1 d
0.0 a
-48.3 b
density functional LSDA 0.0 a
-177.1 b
-0.7 c
-0.8 d
0.0 a
-97.5 b
-35.9 c
-19.2 d
0.0 a
-97.5 b
-35.9 c
-19.2 d
0.0 a
-82.2 b
-53.4 c
-25.9 d
0.0 a
-98.0 b
-45.1 c
-20.4 d
0.0 a
-96.8 b
-55.1 c
-20.4 d
0.0 a
-93.6 b
-61.8 c
-22.3 d
0.0 a
-93.7 b
-50.2 c
-23.8 d
0.0 a
-89.6 b
-61.8 c
-22.5 d
0.0 a
-98.4 b
-54.1 c
-17.4 d
    0.0 a
-96.4 b
-58.8 c
-22.2 d
0.0 a
-89.9 b
-61.7 c
-17.1 d
0.0 a
-98.3 b
-65.7 c
-22.0 d
  0.0 a
-89.9 b
SVWN   0.0 a
-97.5 b
-35.8 c
-17.8 d
    0.0 a
-98.0 b
-45.1 c
-20.4 d
  0.0 a
-93.6 b
-61.8 c
-22.3 d
                   
BLYP 0.0 a
-133.1 b
3.4 c
-10.7 d

NC
NC
NC

NC
NC
0.0 a
-30.4 b
-38.3 c
-23.7 d
0.0 a
-44.7 b
-33.2 c
-25.3 d
0.0 a
-43.7 b
-42.8 c
-25.2 d
0.0 a
-39.4 b
-50.2 c
-25.5 d

NC
NC
0.0 a
-35.4 b
-48.7 c
-26.0 d
0.0 a
-44.1 b
-42.4 c
-22.4 d
    0.0 a
-42.8 b
-46.6 c
-26.3 d
0.0 a
-34.4 b
-49.2 c
-20.3 d
0.0 a
-45.5 b
  0.0 a
-34.4 b
B1B95 0.0 a
-163.1 b
-3.8 c
-19.7 d
0.0 a
-74.8 b
-19.0 c
-5.7 d
0.0 a
-74.8 b
-19.0 c
-5.7 d
0.0 a
-56.3 b
-32.8 c
-13.2 d
0.0 a
-74.3 b
-41.2 c
-27.9 d
0.0 a
-71.4 b
-6.4 c
-15.0 d
0.0 a
-68.1 b
-42.9 c
-13.9 d
0.0 a
-68.6 b
-30.2 c
-16.5 d
0.0 a
-65.2 b
-42.1 c
-14.8 d
0.0 a
-73.6 b
-39.5 c
-13.2 d
    0.0 a
-70.7 b
-43.5 c
-17.3 d
0.0 a
-68.2 b
-55.6 c
-23.1 d

NC
NC
NC
  0.0 a
-68.2 b
B3LYP 0.0 a
-152.5 b
-2.7 c
-20.3 d
0.0 a
-56.7 b
-26.5 c
-17.7 d
0.0 a
-56.7 b
-26.5 c
-17.7 d
0.0 a
-40.4 b
-44.4 c
-26.3 d
0.0 a
-56.9 b
-37.0 c
-27.0 d
0.0 a
-55.6 b
-47.2 c
-26.9 d
0.0 a
-51.4 b
-53.0 c
-26.3 d
0.0 a
-50.6 b
-41.1 c
-28.3 d
0.0 a
-47.4 b
-52.3 c
-27.1 d
0.0 a
-55.7 b
-46.5 c
-24.3 d
0.0 a
-47.8 b
0.0 a
-47.5 b
-53.1 c
-25.2 d
0.0 a
-54.1 b
-50.7 c
-28.6 d
0.0 a
-46.8 b
-52.3 c
-21.4 d
0.0 a
-56.8 b
-57.9 c
-27.6 d
  0.0 a
-46.8 b
B3LYPultrafine         0.0 a
-56.7 b
-36.9 c
-27.1 d
                       
B3PW91 0.0 a
-165.8 b
-9.2 c
-26.3 d
0.0 a
-76.9 b
-35.4 c
-23.0 d
0.0 a
-76.9 b
-35.4 c
-23.0 d
0.0 a
-58.1 b
-51.1 c
-31.0 d
0.0 a
-75.3 b
-43.5 c
-30.5 d
0.0 a
-73.8 b
-54.1 c
-30.5 d
0.0 a
-70.8 b
-58.6 c
-29.9 d
0.0 a
-70.5 b
-46.5 c
-31.9 d
0.0 a
-67.0 b
-58.3 c
-30.8 d
0.0 a
-74.4 b
-53.1 c
-27.9 d
    0.0 a
-72.4 b
-56.8 c
-32.4 d
0.0 a
-67.6 b
-58.1 c
-25.3 d
0.0 a
-76.2 b
  0.0 a
-67.6 b
mPW1PW91 0.0 a
-172.4 b
-10.7 c
-28.3 d
0.0 a
-81.5 b
-41.9 c
-28.4 d
0.0 a
-81.8 b
-36.2 c
-22.5 d
0.0 a
-62.9 b
-52.3 c
-31.4 d
0.0 a
-80.2 b
-49.5 c
-36.3 d
0.0 a
-78.6 b
-60.3 c
-36.2 d
0.0 a
-75.5 b
-64.6 c
-35.5 d
0.0 a
-75.4 b
-52.2 c
-37.6 d
0.0 a
-71.8 b
-58.9 c
-31.2 d
0.0 a
-79.2 b
-53.8 c
-28.4 d
    0.0 a
-76.8 b
-63.0 c
-38.3 d
0.0 a
-72.5 b
-58.7 c
-25.8 d
0.0 a
-81.0 b
-63.3 c
  0.0 a
-72.5 b
M06-2X         0.0 a
-67.9 b
-36.9 c
-22.9 d
                       
PBEPBE 0.0 a
-154.9 b
-5.1 c
-16.1 d
0.0 a
-76.1 b
-30.8 c
-23.4 d
0.0 a
-76.1 b
-30.8 c
-23.4 d
0.0 a
-56.9 b
-47.6 c
-30.9 d
0.0 a
-72.2 b
-41.8 c
-30.3 d
0.0 a
-70.8 b
-51.9 c
-30.2 d
0.0 a
-67.5 b
-58.3 c
-30.9 d
0.0 a
-67.6 b
-45.8 c
-32.4 d
0.0 a
-64.1 b
-57.1 c
-31.3 d
0.0 a
-71.9 b
-51.3 c
-27.4 d
0.0 a
-65.3 b
  0.0 a
-69.7 b
-55.0 c
-31.6 d
0.0 a
-64.4 b
-57.6 c
-25.4 d
0.0 a
-72.9 b
-62.3 c
  0.0 a
-64.4 b
PBEPBEultrafine         0.0 a
-72.1 b
                       
PBE1PBE         0.0 a
-83.5 b
-45.1 c
-31.7 d
                       
HSEh1PBE         0.0 a
-80.3 b
-44.7 c
-31.4 d
                       
TPSSh             0.0 a
-62.5 b
-45.4 c
-21.2 d
                   
Moller Plesset perturbation MP2 0.0 a
-139.5 b
-7.1 c
-68.8 d
0.0 a
-51.8 b
-29.0 c
-35.5 d
0.0 a
-51.8 b
-29.0 c
-35.5 d
0.0 a
-37.7 b
-49.6 c
-48.9 d
0.0 a
-70.0 b
-44.2 c
-39.3 d
0.0 a
-69.7 b
-52.1 c
-38.5 d

NC
NC
0.0 a
-71.2 b
-46.9 c
-44.2 d
0.0 a
-70.5 b
-61.3 c
-42.6 d
0.0 a
-76.2 b
-53.1 c
-34.2 d
  0.0 a
-66.2 b
-56.5 c
-34.8 d
0.0 a
-69.0 b
-59.5 c
-43.8 d

NC
NC

NC
NC
   
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
-70.7 b
-44.0 c
-39.0 d

NC
NC

NC
NC
0.0 a
-72.3 b
-47.5 c
-44.4 d
0.0 a
-71.7 b
-61.9 c
-42.9 d

NC
NC
   
NC
NC

NC
NC

NC
NC
   
MP3         0.0 a
-67.6 b
-45.5 c
-35.2 d
                       
MP3=FULL         0.0 a
-68.2 b
-45.2 c
-34.9 d
  0.0 a
-63.0 b
-54.3 c
-30.6 d
                   
MP4  
NC
NC
   
NC
NC
                       
B2PLYP         0.0 a
-60.7 b
-31.3 d
                0.0 a
-53.6 b
-24.5 d
     
Configuration interaction CID  
NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
                 
CISD  
NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
                 
Quadratic configuration interaction QCISD  
NC
NC

NC
NC

NC
NC

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
       

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
-43.0 b
-50.2 c
-28.1 d
0.0 a
-68.5 b
-37.4 c
-34.9 d
0.0 a
-41.7 b
-52.3 c
-24.2 d
0.0 a
-58.8 b
-40.8 c
-30.3 d
0.0 a
-38.0 b
-53.4 c
-22.7 d
0.0 a
-38.7 b
-53.7 c
-22.9 d
density functional B1B95 0.0 a
-72.5 b
0.0 a
-90.2 b
       
B3LYP 0.0 a
-50.9 b
-44.9 c
-31.5 d
0.0 a
-68.2 b
-38.7 c
-32.5 d
0.0 a
-45.5 b
-45.6 c
-26.1 d
0.0 a
-57.7 b
-40.9 c
-27.7 d
0.0 a
-47.4 b
-47.3 c
0.0 a
-47.3 b
-47.3 c
-28.0 d
Moller Plesset perturbation MP2 0.0 a
-44.9 b
-49.1 c
-53.0 d
0.0 a
-81.5 b
-45.0 c
-47.1 d
0.0 a
-39.7 b
-49.3 c
-45.8 d
0.0 a
-71.5 b
-46.8 c
-40.1 d
0.0 a
-37.8 b
-49.5 c
-44.9 d
0.0 a
-38.2 b
-49.8 c
-45.4 d

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
-204.1 b
0.0 a
-182.3 b
    0.0 a
-182.3 b
MP2FC// B3LYP/6-31G* 0.0 a
-69.3 b
       
MP2FC// MP2FC/6-31G*     0.0 a
-71.1 b
0.0 a
-70.2 b
-28.5 d
 
Coupled Cluster CCSD// MP2FC/6-31G*       0.0 a
-64.5 b
-25.9 d
 
CCSD(T)// MP2FC/6-31G*       0.0 a
-61.9 b
-25.6 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.