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

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

Isomers of C2H5N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C2H5N 151564 Aziridine 0.0 sketch of Aziridine
b CH2CHNH2 593679 aminoethene   sketch of aminoethene
c CH2NCH3 1761677 N-methylmethanimine   sketch of N-methylmethanimine
d CH3CHNH 20729413 ethanimine   sketch of ethanimine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-61.4 c
G2MP2 0.0 a
-57.0 c
G2 0.0 a
-57.4 c
-93.4 d
G3 0.0 a
-58.2 c
-94.9 d
G3B3 0.0 a
-78.3 b
-56.8 c
-93.5 d
G3MP2 0.0 a
-58.8 c
CBS-Q 0.0 a
-76.2 b
-56.5 c
-92.2 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 0.0 a
2.4 b
-28.0 c
-40.7 d
0.0 a
-130.9 b
-94.1 c
-121.6 d
0.0 a
-130.9 b
-94.1 c
-121.6 d
0.0 a
-137.3 b
-87.7 c
-127.5 d

NC
NC
0.0 a
-73.0 b
-60.1 c
-97.9 d
0.0 a
-82.4 b
-61.3 c
-101.4 d
0.0 a
-74.3 b
-68.3 c
-101.1 d
0.0 a
-80.1 b
-62.2 c
-100.4 d
0.0 a
-72.0 b
-60.3 c
-96.7 d
0.0 a
-85.2 b
-63.6 c
-103.0 d
0.0 a
-77.7 b
-63.6 c
-100.5 d
0.0 a
-82.1 b
-61.8 c
-100.6 d
0.0 a
-61.3 c
0.0 a
-81.4 b
-60.4 c
-102.0 d
0.0 a
-83.6 b
-61.4 c
-101.2 d

NC
NC
density functional LSDA 0.0 a
-3.2 b
-16.9 c
-31.0 d
0.0 a
-109.6 b
-70.1 c
-95.6 d
0.0 a
-109.6 b
-70.1 c
-95.6 d
0.0 a
-110.2 b
-62.3 c
-93.8 d
0.0 a
-50.2 b
-37.2 c
-63.0 d
0.0 a
-56.6 b
-31.5 c
-63.4 d
0.0 a
-65.7 b
-30.3 c
-66.7 d
0.0 a
-63.5 b
-38.9 c
-69.5 d
0.0 a
-69.8 b
-32.7 c
-68.8 d
0.0 a
-56.9 b
-28.4 c
-59.3 d
  0.0 a
-62.3 b
-32.9 c
-64.4 d
0.0 a
-69.0 b
-28.7 c
-65.7 d
  0.0 a
-66.0 b
-25.0 c
-63.6 d
   
SVWN   0.0 a
-109.6 b
-95.6 d
    0.0 a
-50.2 b
-63.0 d
  0.0 a
-65.7 b
-66.7 d
                   
BLYP 0.0 a
-10.7 b
-46.7 c
-56.3 d
0.0 a
-111.0 b
-96.5 c
-117.0 d
0.0 a
-111.0 b
-96.5 c
-117.0 d
0.0 a
-118.7 b
-93.4 c
-120.5 d
0.0 a
-68.7 b
-73.5 c
-96.6 d
0.0 a
-74.8 b
-67.7 c
-96.6 d
0.0 a
-84.6 b
-66.9 c
-100.1 d
0.0 a
-81.8 b
-74.8 c
-102.4 d
0.0 a
-87.2 b
-68.7 c
-101.3 d
0.0 a
-76.0 b
-65.2 c
-93.4 d
  0.0 a
-81.5 b
-68.6 c
-97.6 d
0.0 a
-88.2 b
-66.1 c
-99.9 d
       
B1B95 0.0 a
4.2 b
-25.1 c
-38.1 d
0.0 a
-100.5 b
-75.4 c
-100.5 d
0.0 a
-100.5 b
-75.4 c
-100.5 d
0.0 a
-103.6 b
-68.6 c
-102.0 d
0.0 a
-47.0 b
-47.5 c
-75.7 d
0.0 a
-50.3 b
-38.1 c
-72.2 d
0.0 a
-58.1 b
-37.7 c
-75.2 d
0.0 a
-52.8 b
-45.6 c
-76.6 d
0.0 a
-58.8 b
-39.2 c
-75.8 d
0.0 a
-50.1 b
-35.1 c
-68.4 d
  0.0 a
-55.1 b
-39.4 c
-73.5 d
0.0 a
-62.9 b
-40.2 c
-77.3 d
  0.0 a
-61.7 b
-36.7 c
-76.6 d

NC
NC
NC
 
B3LYP 0.0 a
-7.7 b
-39.5 c
-50.8 d
0.0 a
-115.5 b
-92.0 c
-115.0 d
0.0 a
-115.4 b
-92.0 c
-115.0 d
0.0 a
-121.1 b
-86.6 c
-117.5 d
0.0 a
-64.6 b
-65.3 c
-91.1 d
0.0 a
-71.1 b
-59.4 c
-91.2 d
0.0 a
-80.7 b
-59.0 c
-94.7 d
0.0 a
-77.1 b
-66.9 c
-96.6 d
0.0 a
-82.8 b
-60.7 c
-95.6 d
0.0 a
-72.0 b
-57.5 c
-88.5 d
0.0 a
-88.3 b
-61.7 c
-98.8 d
0.0 a
-77.1 b
-60.8 c
-92.5 d
0.0 a
-83.9 b
-58.5 c
-94.4 d

NC
NC
0.0 a
-81.5 b
-53.7 c
-92.1 d
0.0 a
-85.5 b
-57.0 c
-94.4 d

NC
NC
B3LYPultrafine         0.0 a
-64.6 b
-65.3 c
-91.1 d
              0.0 a
-91.6 d
       
B3PW91 0.0 a
0.1 b
-29.2 c
-43.4 d
0.0 a
-108.4 b
-77.3 c
-104.4 d
0.0 a
-108.4 b
-77.3 c
-104.4 d
0.0 a
-112.9 b
-71.9 c
-106.2 d
0.0 a
-53.5 b
-48.7 c
-77.5 d
0.0 a
-60.1 b
-42.8 c
-77.6 d
0.0 a
-68.2 b
-42.3 c
-80.4 d
0.0 a
-64.1 b
-50.3 c
-82.2 d
0.0 a
-70.1 b
-44.0 c
-81.4 d
0.0 a
-60.1 b
-40.7 c
-74.7 d
  0.0 a
-64.5 b
-44.5 c
-79.0 d
0.0 a
-70.3 b
-41.3 c
-79.5 d
       
mPW1PW91 0.0 a
2.6 b
-25.9 c
-40.6 d
0.0 a
-110.4 b
-77.8 c
-105.4 d
0.0 a
-107.1 b
-74.4 c
-102.0 d
0.0 a
-111.6 b
-68.7 c
-104.0 d
0.0 a
-54.0 b
-48.6 c
-78.0 d
0.0 a
-60.8 b
-42.6 c
-78.1 d
0.0 a
-69.2 b
-42.2 c
-80.9 d
0.0 a
-64.4 b
-50.4 c
-82.6 d
0.0 a
-67.4 b
-41.0 c
-78.9 d
0.0 a
-57.5 b
-37.4 c
-72.1 d
  0.0 a
-65.3 b
-44.8 c
-79.8 d
0.0 a
-70.8 b
-41.4 c
-80.0 d
  0.0 a
-73.3 d
   
M06-2X         0.0 a
-45.8 b
-70.2 d
                       
PBEPBE 0.0 a
-0.2 b
-31.3 c
-44.9 d
0.0 a
-100.9 b
-77.6 c
-102.5 d
0.0 a
-100.9 b
-77.6 c
-102.6 d
0.0 a
-107.7 b
-74.2 c
-105.5 d
0.0 a
-52.9 b
-51.0 c
-77.6 d
0.0 a
-59.3 b
-45.0 c
-77.7 d
0.0 a
-68.2 b
-44.3 c
-80.9 d
0.0 a
-64.1 b
-52.3 c
-82.6 d
0.0 a
-70.0 b
-46.0 c
-81.7 d
0.0 a
-59.1 b
-41.8 c
-73.8 d
  0.0 a
-64.6 b
-46.5 c
-78.8 d
0.0 a
-70.2 b
-42.6 c
-79.3 d
  0.0 a
-74.8 d
0.0 a
-76.4 d
 
PBEPBEultrafine         0.0 a
-76.7 d
                       
PBE1PBE         0.0 a
-48.6 b
-42.8 c
-72.5 d
                       
HSEh1PBE         0.0 a
-50.1 b
-74.1 d
                       
TPSSh             0.0 a
-59.2 b
-44.9 c
-76.3 d
                   
Moller Plesset perturbation MP2 0.0 a
-13.1 b
-71.0 c
-83.0 d
0.0 a
-112.8 b
-102.3 c
-128.0 d
0.0 a
-112.8 b
-102.3 c
-128.0 d
0.0 a
-119.0 b
-95.5 c
-132.4 d
0.0 a
-52.5 b
-86.0 d
0.0 a
-56.7 b
-49.6 c
-85.5 d

NC
NC
NC
0.0 a
-59.6 b
-53.7 c
-87.1 d
0.0 a
-63.4 b
-47.4 c
-86.2 d
0.0 a
-56.1 b
-41.9 c
-77.7 d
0.0 a
-71.3 b
-52.6 c
-91.2 d
0.0 a
-62.4 b
-51.6 c
-87.5 d
0.0 a
-65.6 b
-42.1 c
-81.2 d
  0.0 a
-68.8 b
-46.1 c
-87.2 d
   
MP2=FULL
NC
NC
NC
0.0 a
-112.9 b
-102.2 c
-127.9 d

NC
NC
NC

NC
NC
NC
0.0 a
-52.6 b
-85.7 d
0.0 a
-56.8 b
-49.4 c
-85.1 d
0.0 a
-66.7 b
-49.7 c
-87.9 d
0.0 a
-59.4 b
-52.8 c
-86.4 d
0.0 a
-63.1 b
-46.4 c
-85.4 d

NC
NC
NC
  0.0 a
-62.4 b
-51.5 c
-87.3 d

NC
NC
NC
 
NC
NC
NC
   
MP3         0.0 a
-56.0 b
-54.8 c
-87.5 d
                       
MP3=FULL         0.0 a
-56.0 b
-54.6 c
-87.1 d
  0.0 a
-69.2 b
-50.9 c
-89.3 d
                   
MP4  
NC
NC
NC
    0.0 a
-57.7 b
-63.4 c
-93.7 d
     
NC
NC
NC
               
B2PLYP         0.0 a
-61.6 b
-91.4 d
              0.0 a
-78.7 b
-55.0 c
       
Configuration interaction CID  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-55.2 b
-55.1 c
-87.2 d
   
NC
NC
NC
                 
CISD   0.0 a
-114.3 b
-97.8 c
-123.3 d

NC
NC
NC

NC
NC
NC
0.0 a
-56.2 b
-56.6 c
-88.6 d
   
NC
NC
NC
                 
Quadratic configuration interaction QCISD   0.0 a
-113.1 b
-103.6 c
-127.8 d

NC
NC
NC

NC
NC
NC
0.0 a
-59.2 b
-61.6 c
-93.1 d
0.0 a
-62.6 b
-57.2 c
-92.2 d
0.0 a
-71.4 b
-57.4 c
-94.6 d
0.0 a
-64.8 b
-60.9 c
-94.2 d
0.0 a
-89.5 d
    0.0 a
-67.2 b
-60.1 c
-94.6 d
         
QCISD(T)         0.0 a
-64.3 c
-92.0 d
                       
Coupled Cluster CCD  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-56.3 b
-57.9 c
-89.6 d

NC
NC
NC

NC
NC
NC

NC
NC
NC
      0.0 a
-64.6 b
-56.7 c
-91.2 d
         
CCSD         0.0 a
-89.8 d
                       
CCSD(T)         0.0 a
-27.2 c
-93.9 d
           
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
-120.4 b
-83.1 c
-117.9 d
0.0 a
-54.2 b
-64.7 c
-94.3 d
0.0 a
-125.6 b
-80.2 c
-118.1 d
0.0 a
-69.5 b
-67.4 c
-100.9 d
0.0 a
-135.5 b
-83.0 c
-120.5 d
0.0 a
-135.1 b
-82.6 c
-120.2 d
density functional B3LYP 0.0 a
-105.8 b
-76.2 c
-104.4 d
0.0 a
-54.7 b
-59.7 c
-85.3 d
0.0 a
-114.6 b
-79.8 c
-110.0 d
0.0 a
-69.7 b
-65.7 c
-94.4 d
0.0 a
-120.8 b
-79.1 c
-109.3 d
0.0 a
-120.5 b
-79.1 c
-109.2 d
Moller Plesset perturbation MP2 0.0 a
-100.7 b
-83.3 c
-116.8 d
0.0 a
-39.3 b
-48.8 c
-79.7 d
0.0 a
-106.5 b
-85.1 c
-119.8 d
0.0 a
-54.6 b
-53.3 c
-86.7 d
0.0 a
-118.5 b
-88.6 c
-122.4 d
0.0 a
-117.9 b
-88.4 c
-122.3 d

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* 0.0 a
-41.3 c
 
MP2FC// MP2FC/6-31G*   0.0 a
-40.6 c
Coupled Cluster CCSD(T)// B3LYP/6-31G* 0.0 a
-51.0 c
 
CCSD// MP2FC/6-31G*   0.0 a
-48.5 c
CCSD(T)// MP2FC/6-31G*   0.0 a
-50.1 c
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.