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

Isomers of C2H4ClF

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2FCH2Cl 762505 Ethane, 1-chloro-2-fluoro-   sketch of Ethane, 1-chloro-2-fluoro-
b CH3CHFCl 1615754 Ethane, 1-chloro-1-fluoro- 0.0 sketch of Ethane, 1-chloro-1-fluoro-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
MNDOd
0.0 b
composite G1 197.2 a
0.0 b
G2MP2 195.7 a
0.0 b
G2 167.5 a
0.0 b
G3 167.0 a
0.0 b
G3B3 153.9 a
0.0 b
G3MP2
0.0 b
G4 152.0 a
0.0 b
CBS-Q 331.6 a
0.0 b
molecular mechanics MM3
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 209.7 a
0.0 b
179.3 a
0.0 b
182.9 a
0.0 b
178.4 a
0.0 b

0.0 b
186.1 a
0.0 b
184.6 a
0.0 b
184.9 a
0.0 b
183.3 a
0.0 b
186.5 a
0.0 b

0.0 b
183.6 a
0.0 b
184.2 a
0.0 b
184.8 a
0.0 b
182.5 a
0.0 b
184.0 a
0.0 b
14.1 a
0.0 b
density functional LSDA 217.8 a
0.0 b

0.0 b
184.6 a
0.0 b
183.6 a
0.0 b
185.3 a
0.0 b
184.6 a
0.0 b
182.1 a
0.0 b
182.9 a
0.0 b
182.0 a
0.0 b
183.7 a
0.0 b
  NC 183.5 a
0.0 b
181.6 a
0.0 b
179.3 a
0.0 b
NC  
BLYP 209.8 a
0.0 b
180.9 a
0.0 b
178.8 a
0.0 b
175.5 a
0.0 b
178.3 a
0.0 b
177.7 a
0.0 b
174.1 a
0.0 b
175.9 a
0.0 b
175.0 a
0.0 b
177.4 a
0.0 b
  NC 176.4 a
0.0 b
175.2 a
0.0 b
171.8 a
0.0 b
NC  
B1B95 195.3 a
0.0 b
  185.0 a
0.0 b
186.0 a
0.0 b
183.7 a
0.0 b
201.9 a
0.0 b
185.8 a
0.0 b
187.1 a
0.0 b
186.2 a
0.0 b
186.5 a
0.0 b
  NC 185.5 a
0.0 b
180.8 a
0.0 b
178.7 a
0.0 b
NC  
B3LYP 208.5 a
0.0 b
181.1 a
0.0 b
180.5 a
0.0 b
177.3 a
0.0 b
181.6 a
0.0 b
180.9 a
0.0 b
178.0 a
0.0 b
179.2 a
0.0 b
178.2 a
0.0 b
180.7 a
0.0 b

0.0 b
178.0 a
0.0 b
  a 178.7 a
0.0 b
175.8 a
0.0 b
177.1 a
0.0 b
 
B3LYPultrafine   NC     181.6 a
0.0 b
NC NC NC       NC NC 178.7 a
0.0 b
NC 177.3 a
0.0 b
 
B3PW91 209.8 a
0.0 b
181.9 a
0.0 b
181.3 a
0.0 b
179.0 a
0.0 b
182.9 a
0.0 b
182.2 a
0.0 b
179.8 a
0.0 b
180.4 a
0.0 b
179.4 a
0.0 b
181.9 a
0.0 b
  NC 180.7 a
0.0 b
179.7 a
0.0 b
177.4 a
0.0 b
NC  
mPW1PW91 209.8 a
0.0 b
177.4 a
0.0 b
181.9 a
0.0 b
179.7 a
0.0 b
179.5 a
0.0 b
178.7 a
0.0 b
176.6 a
0.0 b
177.2 a
0.0 b
180.5 a
0.0 b
182.8 a
0.0 b
  NC 177.1 a
0.0 b
176.4 a
0.0 b
178.5 a
0.0 b
NC  
M06-2X NC NC 178.5 a
0.0 b
NC 183.9 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC  
PBEPBE 212.7 a
0.0 b
182.7 a
0.0 b
180.4 a
0.0 b
178.7 a
0.0 b
181.0 a
0.0 b
180.3 a
0.0 b
177.4 a
0.0 b
178.7 a
0.0 b
177.8 a
0.0 b
179.7 a
0.0 b
  NC 179.0 a
0.0 b
177.6 a
0.0 b
175.0 a
0.0 b
175.9 a
0.0 b
 
PBEPBEultrafine   NC     181.0 a
0.0 b
NC NC NC       NC NC NC NC NC  
PBE1PBE NC   NC NC 184.2 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC  
HSEh1PBE NC 182.4 a
0.0 b
NC NC 184.0 a
0.0 b
NC 181.0 a
0.0 b
NC NC NC   NC NC 181.0 a
0.0 b
NC NC  
TPSSh   NC NC NC 181.8 a
0.0 b
NC 178.3 a
0.0 b
NC  
0.0 b
  NC NC 178.1 a
0.0 b
NC NC  
wB97X-D NC NC 181.8 a
0.0 b
NC 183.5 a
0.0 b
NC 180.4 a
0.0 b
NC 180.1 a
0.0 b
NC   179.9 a
0.0 b
142.7 a
0.0 b
180.5 a
0.0 b
NC 179.4 a
0.0 b
 
B97D3  
0.0 b
   
0.0 b
 
0.0 b
 
0.0 b
  22.6 a
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 202.8 a
0.0 b
180.8 a
0.0 b
182.6 a
0.0 b
178.1 a
0.0 b
187.8 a
0.0 b
188.0 a
0.0 b
  a 186.0 a
0.0 b
184.0 a
0.0 b
186.7 a
0.0 b
  184.4 a
0.0 b
184.5 a
0.0 b

0.0 b
181.1 a
0.0 b
NC  
MP2=FULL NC 180.8 a
0.0 b
NC NC 188.2 a
0.0 b
188.5 a
0.0 b
187.0 a
0.0 b
186.3 a
0.0 b
184.4 a
0.0 b
NC   NC 184.8 a
0.0 b
NC NC NC  
MP3         185.2 a
0.0 b
    a         NC NC NC      
MP3=FULL   NC NC NC 185.5 a
0.0 b
NC 185.0 a
0.0 b
NC NC NC   NC NC NC NC NC  
MP4   NC     NC       NC     NC NC NC NC    
MP4=FULL   NC     NC       NC       NC NC NC    
B2PLYP NC NC NC NC 184.3 a
0.0 b
NC NC NC NC NC   NC NC 181.0 a
0.0 b
NC    
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC   NC NC NC NC NC  
Configuration interaction CID   NC NC NC 187.0 a
0.0 b
    NC                  
CISD   NC NC NC 187.0 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   174.8 a
0.0 b
NC NC 183.6 a
0.0 b
NC NC 181.9 a
0.0 b
NC NC   NC NC NC NC NC  
QCISD(T)         NC     NC       NC NC NC NC    
QCISD(T)=FULL         NC   NC           NC   NC    
Coupled Cluster CCD   NC NC NC 183.6 a
0.0 b
NC NC NC NC NC   NC NC NC NC    
CCSD         NC         NC   NC NC NC NC    
CCSD=FULL         NC         NC   NC NC NC NC    
CCSD(T)         NC NC   NC       NC NC NC NC    
CCSD(T)=FULL         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 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 173.9 a
0.0 b
183.6 a
0.0 b
173.9 a
0.0 b
184.4 a
0.0 b
175.2 a
0.0 b
175.3 a
0.0 b
    14.2 a
0.0 b
density functional B1B95
0.0 b

0.0 b
             
B3LYP 171.4 a
0.0 b
176.7 a
0.0 b
171.7 a
0.0 b
177.6 a
0.0 b
146.6 a
0.0 b
174.5 a
0.0 b
    20.6 a
0.0 b
PBEPBE                 24.8 a
0.0 b
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 171.4 a
0.0 b
182.8 a
0.0 b
171.5 a
0.0 b
184.1 a
0.0 b
173.4 a
0.0 b
173.1 a
0.0 b
    22.0 a
0.0 b

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
MP2FC// B3LYP/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
MP2FC// MP2FC/6-31G*  
0.0 b

0.0 b

0.0 b
MP4// HF/6-31G*
0.0 b

0.0 b

0.0 b
 
MP4// B3LYP/6-31G*  
0.0 b
   
MP4// MP2/6-31G*    
0.0 b
 
Coupled Cluster CCSD// HF/6-31G*  
0.0 b

0.0 b
 
CCSD(T)// HF/6-31G*  
0.0 b

0.0 b
 
CCSD// B3LYP/6-31G*
0.0 b

0.0 b
   
CCSD(T)// B3LYP/6-31G*
0.0 b

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