return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

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

Isomers of C2H4Cl2

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHCl2 75343 Ethane, 1,1-dichloro- 0.3 sketch of Ethane, 1,1-dichloro-
b CH2ClCH2Cl 107062 Ethane, 1,2-dichloro- 0.0 sketch of Ethane, 1,2-dichloro-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 -8.9 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 6.8 a
0.0 b
19.3 a
0.0 b
12.3 a
0.0 b
19.5 a
0.0 b
11.9 a
0.0 b
11.6 a
0.0 b
11.5 a
0.0 b
11.8 a
0.0 b
11.5 a
0.0 b
10.4 a
0.0 b
9.1 a
0.0 b
12.4 a
0.0 b
10.2 a
0.0 b
2.7 a
0.0 b
11.1 a
0.0 b
10.7 a
0.0 b
10.7 a
0.0 b
density functional BLYP -3.1 a
0.0 b
7.4 a
0.0 b
3.9 a
0.0 b
6.5 a
0.0 b
2.9 a
0.0 b
2.4 a
0.0 b
1.8 a
0.0 b
2.2 a
0.0 b
1.7 a
0.0 b
1.4 a
0.0 b
    -0.0 a
0.0 b
1.3 a
0.0 b
1.3 a
0.0 b
   
B1B95 18.8 a
0.0 b
  3.4 a
0.0 b
6.1 a
0.0 b
3.1 a
0.0 b
2.3 a
0.0 b
1.8 a
0.0 b
2.0 a
0.0 b
1.3 a
0.0 b
1.4 a
0.0 b
    -0.2 a
0.0 b
1.5 a
0.0 b
1.0 a
0.0 b
-4.1 a
0.0 b
 
B3LYP -0.3 a
0.0 b
8.8 a
0.0 b
5.3 a
0.0 b
8.4 a
0.0 b
-2.4 a
0.0 b
3.9 a
0.0 b
3.4 a
0.0 b
3.7 a
0.0 b
3.2 a
0.0 b
2.8 a
0.0 b
1.7 a
0.0 b
3.8 a
0.0 b
  -3.8 a
0.0 b
2.7 a
0.0 b
2.9 a
0.0 b
 
B3LYPultrafine         4.5 a
0.0 b
                2.8 a
0.0 b
  3.0 a
0.0 b
 
B3PW91 0.0 a
0.0 b
6.8 a
0.0 b
4.1 a
0.0 b
6.7 a
0.0 b
3.5 a
0.0 b
2.9 a
0.0 b
2.5 a
0.0 b
2.5 a
0.0 b
1.8 a
0.0 b
2.1 a
0.0 b
    0.5 a
0.0 b
1.8 a
0.0 b
1.6 a
0.0 b
   
mPW1PW91 0.4 a
0.0 b
6.7 a
0.0 b
4.1 a
0.0 b
7.0 a
0.0 b
3.6 a
0.0 b
3.0 a
0.0 b
2.5 a
0.0 b
2.6 a
0.0 b
1.9 a
0.0 b
2.2 a
0.0 b
    0.5 a
0.0 b
1.8 a
0.0 b
1.6 a
0.0 b
   
M06-2X     2.2 a
0.0 b
  2.2 a
0.0 b
        -3.8 a
0.0 b
      -3.6 a
0.0 b
  -3.5 a
0.0 b
 
PBEPBE -3.4 a
0.0 b
3.3 a
0.0 b
1.2 a
0.0 b
3.0 a
0.0 b
0.6 a
0.0 b
0.0 a
0.0 b
-0.7 a
0.0 b
-0.5 a
0.0 b
-1.2 a
0.0 b
-0.8 a
0.0 b
    -2.6 a
0.0 b
-1.2 a
0.0 b
-1.5 a
0.0 b
-1.0 a
0.0 b
 
PBEPBEultrafine         0.7 a
0.0 b
                       
PBE1PBE         3.0 a
0.0 b
                       
HSEh1PBE   6.2 a
0.0 b
    3.1 a
0.0 b
  2.0 a
0.0 b
            1.3 a
0.0 b
     
TPSSh         -2.8 a
0.0 b
  3.6 a
0.0 b
    3.3 a
0.0 b
      3.1 a
0.0 b
     
wB97X-D     5.0 a
0.0 b
  -1.9 a
0.0 b
  3.0 a
0.0 b
  2.2 a
0.0 b
    3.4 a
0.0 b
3.0 a
0.0 b
-3.3 a
0.0 b
  2.4 a
0.0 b
 
B97D3   5.5 a
0.0 b
    1.2 a
0.0 b
  0.1 a
0.0 b
  -0.3 a
0.0 b
  -1.5 a
0.0 b
0.6 a
0.0 b
  -0.3 a
0.0 b
  -0.1 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -0.3 a
0.0 b
8.3 a
0.0 b
3.1 a
0.0 b
7.6 a
0.0 b
-6.0 a
0.0 b
-0.2 a
0.0 b
  -1.3 a
0.0 b
-0.8 a
0.0 b
-1.7 a
0.0 b
  -0.2 a
0.0 b
-2.3 a
0.0 b
-1.8 a
0.0 b
-2.5 a
0.0 b
-7.3 a
0.0 b
 
MP2=FULL   8.2 a
0.0 b
    -0.1 a
0.0 b
-0.6 a
0.0 b
-2.6 a
0.0 b
-1.6 a
0.0 b
-1.1 a
0.0 b
-7.9 a
0.0 b
    -2.4 a
0.0 b
-7.5 a
0.0 b
  -7.2 a
0.0 b
 
MP3         4.0 a
0.0 b
  15.5 a
0.0 b
                   
MP3=FULL         3.7 a
0.0 b
  1.6 a
0.0 b
                   
MP4         0.4 a
0.0 b
                       
B2PLYP         3.2 a
0.0 b
        -4.8 a
0.0 b
      1.3 a
0.0 b
  1.5 a
0.0 b
 
Configuration interaction CID         5.6 a
0.0 b
                       
CISD         5.4 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   11.3 a
0.0 b
    3.0 a
0.0 b
    2.0 a
0.0 b
  -3.7 a
0.0 b
      -3.4 a
0.0 b
     
Coupled Cluster CCD         3.5 a
0.0 b
                       
CCSD         -3.0 a
0.0 b
                -3.2 a
0.0 b
     
CCSD=FULL         -3.2 a
0.0 b
                -3.4 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 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 20.0 a
0.0 b
13.3 a
0.0 b
19.6 a
0.0 b
12.4 a
0.0 b
20.4 a
0.0 b
19.1 a
0.0 b
    10.1 a
0.0 b
density functional B1B95 5.7 a
0.0 b
3.2 a
0.0 b
             
B3LYP 9.3 a
0.0 b
6.0 a
0.0 b
8.2 a
0.0 b
4.4 a
0.0 b
7.6 a
0.0 b
7.2 a
0.0 b
    2.3 a
0.0 b
PBEPBE                 -1.6 a
0.0 b
Moller Plesset perturbation MP2 6.3 a
0.0 b
1.5 a
0.0 b
5.6 a
0.0 b
-1.1 a
0.0 b
4.8 a
0.0 b
3.8 a
0.0 b
    -1.9 a
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.