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

Isomers of C3H5

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHCH 6067681 1-propenyl radical   sketch of 1-propenyl radical
b C3H5 1981802 Allyl radical 0.0 sketch of Allyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 245.0 a
0.0 b
PM6 38.4 a
composite G1   a
G2MP2   a
G2 126.4 a
0.0 b
G3 127.0 a
0.0 b
G3B3 121.6 a
0.0 b
G3MP2
0.0 b
G4 95.8 a
0.0 b
CBS-Q 130.3 a
0.0 b

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 93.4 a
0.0 b
101.3 a
0.0 b
101.3 a
0.0 b
107.9 a
0.0 b
103.9 a
0.0 b
104.4 a
0.0 b
106.0 a
0.0 b
102.9 a
0.0 b
104.2 a
0.0 b
103.8 a
0.0 b

0.0 b
105.1 a
0.0 b
103.9 a
0.0 b
105.1 a
0.0 b
105.1 a
0.0 b
104.2 a
0.0 b
105.0 a
0.0 b
105.2 a
0.0 b
-75.6 a
0.0 b
ROHF
0.0 b
-143.6 a
0.0 b
-143.6 a
0.0 b
-139.0 a
0.0 b
-139.7 a
0.0 b
-138.1 a
0.0 b
-136.0 a
0.0 b
-137.4 a
0.0 b
-135.1 a
0.0 b

0.0 b

0.0 b
-133.8 a
0.0 b
-135.7 a
0.0 b
-133.3 a
0.0 b
105.1 a
0.0 b
-134.0 a
0.0 b
-132.9 a
0.0 b
105.2 a
0.0 b
 
density functional LSDA -73.0 a
0.0 b
102.8 a
0.0 b
102.8 a
0.0 b
-62.9 a
0.0 b
-64.9 a
0.0 b
105.5 a
0.0 b
104.2 a
0.0 b
-66.9 a
0.0 b
103.3 a
0.0 b
104.5 a
0.0 b

0.0 b
-66.0 a
0.0 b
104.7 a
0.0 b
103.8 a
0.0 b
  104.4 a
0.0 b
-65.4 a
0.0 b
   
BLYP 104.3 a
0.0 b
100.8 a
0.0 b
100.8 a
0.0 b
107.9 a
0.0 b
-65.3 a
0.0 b
104.5 a
0.0 b
103.8 a
0.0 b
101.5 a
0.0 b
102.6 a
0.0 b
103.8 a
0.0 b

0.0 b
-65.9 a
0.0 b
104.0 a
0.0 b
103.4 a
0.0 b
 
0.0 b

0.0 b
   
B1B95 101.5 a
0.0 b
99.9 a
0.0 b
99.9 a
0.0 b
106.8 a
0.0 b
102.1 a
0.0 b
102.1 a
0.0 b
102.4 a
0.0 b
100.0 a
0.0 b
101.2 a
0.0 b
101.5 a
0.0 b

0.0 b
-72.8 a
0.0 b
101.8 a
0.0 b
101.7 a
0.0 b
  102.1 a
0.0 b
-72.4 a
0.0 b
   
B3LYP 103.3 a
0.0 b
101.8 a
0.0 b
101.8 a
0.0 b
108.9 a
0.0 b
104.9 a
0.0 b
105.1 a
0.0 b
105.0 a
0.0 b
102.5 a
0.0 b
103.7 a
0.0 b
104.4 a
0.0 b

0.0 b
104.5 a
0.0 b
104.6 a
0.0 b
104.6 a
0.0 b
104.5 a
0.0 b
105.1 a
0.0 b
104.6 a
0.0 b
104.6 a
0.0 b
 
B3LYPultrafine
0.0 b

0.0 b

0.0 b

0.0 b
104.9 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-68.0 a
0.0 b
-68.6 a
0.0 b
  -68.1 a
0.0 b
104.6 a
0.0 b
   
B3PW91 102.6 a
0.0 b
99.9 a
0.0 b
99.8 a
0.0 b
106.8 a
0.0 b
102.8 a
0.0 b
102.9 a
0.0 b
102.9 a
0.0 b
100.7 a
0.0 b
101.8 a
0.0 b
102.2 a
0.0 b

0.0 b
-71.1 a
0.0 b
102.4 a
0.0 b
102.3 a
0.0 b
 
0.0 b

0.0 b
   
mPW1PW91 102.7 a
0.0 b
100.1 a
0.0 b
100.1 a
0.0 b
107.2 a
0.0 b
103.1 a
0.0 b
103.2 a
0.0 b
103.2 a
0.0 b
100.9 a
0.0 b
102.0 a
0.0 b
102.5 a
0.0 b

0.0 b
-71.7 a
0.0 b
102.6 a
0.0 b
102.5 a
0.0 b
  102.8 a
0.0 b
-71.5 a
0.0 b
   
M06-2X -98.7 a
0.0 b
-87.0 a
0.0 b
-87.0 a
0.0 b
-79.0 a
0.0 b
93.4 a
0.0 b
-80.8 a
0.0 b
-79.5 a
0.0 b
-82.4 a
0.0 b
-80.5 a
0.0 b
-80.9 a
0.0 b
  -80.6 a
0.0 b
-79.5 a
0.0 b
-79.4 a
0.0 b
  -78.6 a
0.0 b
-79.5 a
0.0 b
   
PBEPBE 104.4 a
0.0 b
98.9 a
0.0 b
-72.0 a
0.0 b
-65.8 a
0.0 b
102.2 a
0.0 b
102.2 a
0.0 b
101.5 a
0.0 b
99.5 a
0.0 b
100.5 a
0.0 b
101.6 a
0.0 b

0.0 b
-68.1 a
0.0 b
101.6 a
0.0 b
101.1 a
0.0 b
  -67.6 a
0.0 b
-67.9 a
0.0 b
   
PBEPBEultrafine
0.0 b

0.0 b

0.0 b

0.0 b
102.2 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-67.0 a
0.0 b
-67.8 a
0.0 b
  -67.6 a
0.0 b
-67.9 a
0.0 b
   
PBE1PBE -84.7 a
0.0 b
-76.2 a
0.0 b
-76.2 a
0.0 b
-69.8 a
0.0 b
102.9 a
0.0 b
-71.8 a
0.0 b
-71.5 a
0.0 b
-73.1 a
0.0 b
-71.8 a
0.0 b
-71.7 a
0.0 b

0.0 b
-71.5 a
0.0 b
-71.2 a
0.0 b
-71.3 a
0.0 b
  -71.3 a
0.0 b
-71.3 a
0.0 b
   
HSEh1PBE -84.5 a
0.0 b
-75.9 a
0.0 b
-75.9 a
0.0 b
-69.6 a
0.0 b
-71.9 a
0.0 b
-71.4 a
0.0 b
  -72.8 a
0.0 b
-71.4 a
0.0 b
-71.4 a
0.0 b

0.0 b
-71.2 a
0.0 b
-70.9 a
0.0 b
-70.9 a
0.0 b
  -71.0 a
0.0 b
-71.0 a
0.0 b
   
TPSSh  
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
  NC  
0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
wB97X-D     -76.4 a
0.0 b
  -72.6 a
0.0 b
  -71.6 a
0.0 b
  -71.7 a
0.0 b
    -72.0 a
0.0 b
-71.6 a
0.0 b
-71.2 a
0.0 b
    -71.5 a
0.0 b
   
B97D3   -69.4 a
0.0 b
    -65.4 a
0.0 b
  -64.9 a
0.0 b
  -65.5 a
0.0 b
  -64.5 a
0.0 b
-65.2 a
0.0 b
  -64.6 a
0.0 b
    -64.8 a
0.0 b
   
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 91.6 a
0.0 b
94.5 a
0.0 b
94.5 a
0.0 b
102.2 a
0.0 b
99.0 a
0.0 b
99.3 a
0.0 b
100.5 a
0.0 b
96.2 a
0.0 b
96.1 a
0.0 b
97.9 a
0.0 b

0.0 b
97.9 a
0.0 b
98.4 a
0.0 b
98.5 a
0.0 b
98.7 a
0.0 b
98.6 a
0.0 b
-78.4 a
0.0 b
98.7 a
0.0 b
 
MP2=FULL 91.6 a
0.0 b
94.6 a
0.0 b
-82.9 a
0.0 b
-74.6 a
0.0 b
99.1 a
0.0 b
99.4 a
0.0 b
100.6 a
0.0 b
96.4 a
0.0 b
96.3 a
0.0 b
-82.1 a
0.0 b

0.0 b
-76.9 a
0.0 b
98.5 a
0.0 b
-78.6 a
0.0 b
98.9 a
0.0 b
-77.9 a
0.0 b
-79.4 a
0.0 b
98.9 a
0.0 b
 
ROMP2 NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC      
MP3
0.0 b

0.0 b

0.0 b

0.0 b
100.4 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
MP3=FULL        
0.0 b
 
0.0 b
       
0.0 b

0.0 b

0.0 b
         
MP4
0.0 b
-80.6 a
0.0 b

0.0 b

0.0 b
99.6 a
0.0 b

0.0 b

0.0 b

0.0 b
-76.1 a
0.0 b

0.0 b

0.0 b
-73.8 a
0.0 b
-75.4 a
0.0 b

0.0 b
  101.5 a
0.0 b
-74.3 a
0.0 b
   
MP4=FULL
0.0 b
-80.5 a
0.0 b

0.0 b

0.0 b
-75.5 a
0.0 b

0.0 b

0.0 b

0.0 b
-76.3 a
0.0 b

0.0 b

0.0 b

0.0 b
-75.6 a
0.0 b
-74.1 a
0.0 b
 
0.0 b
     
B2PLYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
B2PLYP=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
Configuration interaction CID
0.0 b
-80.5 a
0.0 b
-80.5 a
0.0 b
-72.6 a
0.0 b
102.7 a
0.0 b

0.0 b

0.0 b
-76.8 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
CISD
0.0 b
-80.3 a
0.0 b
-80.3 a
0.0 b
-72.7 a
0.0 b
102.8 a
0.0 b
 
0.0 b
-76.4 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
   
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD
0.0 b
89.9 a
0.0 b
-82.9 a
0.0 b
-76.0 a
0.0 b
97.1 a
0.0 b
-78.2 a
0.0 b
99.5 a
0.0 b
95.1 a
0.0 b
-77.3 a
0.0 b
-77.1 a
0.0 b

0.0 b
-74.6 a
0.0 b
97.1 a
0.0 b
-75.0 a
0.0 b
  -75.7 a
0.0 b
  a    
QCISD(T)
0.0 b

0.0 b

0.0 b

0.0 b
96.4 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-74.6 a
0.0 b
-76.6 a
0.0 b
-74.1 a
0.0 b
  -75.8 a
0.0 b
  a    
QCISD(T)=FULL        
0.0 b
 
0.0 b
         
0.0 b

0.0 b
 
0.0 b
     
QCISD(TQ)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
           
QCISD(TQ)=FULL        
0.0 b
             
0.0 b
           
Coupled Cluster CCD
0.0 b
-80.2 a
0.0 b
-80.2 a
0.0 b
-71.9 a
0.0 b
100.5 a
0.0 b
-76.8 a
0.0 b
-75.1 a
0.0 b
-76.2 a
0.0 b
-76.4 a
0.0 b
-76.5 a
0.0 b

0.0 b
-74.0 a
0.0 b
-74.9 a
0.0 b
-74.8 a
0.0 b
  -74.5 a
0.0 b
-74.8 a
0.0 b
   
CCSD
0.0 b

0.0 b

0.0 b

0.0 b
96.4 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-75.3 a
0.0 b
-77.1 a
0.0 b
-75.7 a
0.0 b
  -76.4 a
0.0 b
     
CCSD=FULL
0.0 b

0.0 b

0.0 b

0.0 b
-78.3 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-75.4 a
0.0 b
-77.2 a
0.0 b
-75.5 a
0.0 b
  -76.6 a
0.0 b
  a    
CCSD(T)
0.0 b

0.0 b

0.0 b

0.0 b
95.8 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
-74.6 a
0.0 b
-76.8 a
0.0 b
-74.5 a
0.0 b

0.0 b
-75.9 a
0.0 b
     
CCSD(T)=FULL
0.0 b

0.0 b

0.0 b

0.0 b
-77.0 a
0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
-74.6 a
0.0 b
-76.8 a
0.0 b
-75.4 a
0.0 b
  -76.2 a
0.0 b
     
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 107.0 a
0.0 b
103.1 a
0.0 b
103.5 a
0.0 b
100.4 a
0.0 b
107.1 a
0.0 b
106.8 a
0.0 b
    -75.6 a
0.0 b
ROHF
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
density functional LSDA
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
BLYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
B1B95
0.0 b
 
0.0 b

0.0 b

0.0 b

0.0 b
     
B3LYP 109.6 a
0.0 b
105.4 a
0.0 b
105.7 a
0.0 b
101.2 a
0.0 b
108.6 a
0.0 b
108.7 a
0.0 b
    -68.7 a
0.0 b
B3LYPultrafine
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
B3PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
mPW1PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
M06-2X
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
PBEPBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
    -67.9 a
0.0 b
PBEPBEultrafine
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
PBE1PBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
HSEh1PBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Moller Plesset perturbation MP2 104.2 a
0.0 b
101.3 a
0.0 b
100.5 a
0.0 b
95.7 a
0.0 b
102.1 a
0.0 b
101.9 a
0.0 b
    -78.5 a
0.0 b
MP2=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
MP3
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
MP4
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
MP4=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
B2PLYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Configuration interaction CID
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CISD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Quadratic configuration interaction QCISD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
QCISD(T)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
QCISD(TQ)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Coupled Cluster CCD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD(T)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD(T)=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

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.