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

Isomers of C2H5NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HCONHCH3 123397 N-methylformamide   sketch of N-methylformamide
b CH3C(OH)=NH 27595751 Ethaninidic acid   sketch of Ethaninidic acid
c CH2C(OH)NH2 99766582 1-amino vinyl alchohol   sketch of 1-amino vinyl alchohol
d CH3CONH2 60355 Acetamide 0.0 sketch of Acetamide
e CH3CHNOH 107299 Acetaldoxime 215.9 sketch of Acetaldoxime
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
248.1 b
273.6 c
0.0 d
370.9 e
PM3 402.2 a
265.7 c
0.0 d
390.5 e
PM6
-169.1 b
-154.1 c
MNDOd
0.0 d
120.9 e
composite G1 258.4 a
49.3 b
105.3 c
0.0 d
421.5 e
G2MP2 257.3 a
49.7 b
104.5 c
0.0 d
422.1 e
G2 225.4 a
50.2 b
104.9 c
0.0 d
390.5 e
G3 226.1 a
48.9 b
101.3 c
0.0 d
389.9 e
G3B3 211.4 a
47.0 b
99.5 c
0.0 d
402.6 e
G3MP2
0.0 d
417.8 e
G4 242.6 a
79.4 b
132.7 c
0.0 d
403.9 e
CBS-Q 224.5 a
50.9 b
104.1 c
0.0 d
184.9 e
molecular mechanics MM3
0.0 d
57.4 e

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 252.5 a
33.2 b
0.0 d
334.1 e
254.3 a
74.3 b
0.0 d
437.3 e
254.3 a
74.3 b
0.0 d
437.3 e
267.6 a
75.7 b
0.0 d
453.8 e
250.8 a
61.1 b
0.0 d
449.4 e
256.8 a
55.2 b
0.0 d
449.3 e
257.6 a
54.8 b
0.0 d
252.2 a
65.7 b
0.0 d
453.8 e
255.5 a
54.8 b
0.0 d
447.8 e
254.4 a
54.0 b
0.0 d
449.4 e

54.4 b
0.0 d
244.0 e
255.8 a
55.2 b
0.0 d
447.8 e
253.7 a
53.7 b
0.0 d
443.9 e
255.9 a
53.2 b
0.0 d
449.0 e
257.0 a
50.9 b
0.0 d
445.5 e
255.5 a
52.8 b
0.0 d
450.1 e

0.0 d
239.6 e

NC
255.5 a
52.7 b
0.0 d
450.1 e
density functional LSDA   NC
NC
    NC
NC
NC
NC
NC NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC NC      
BLYP 210.8 a
29.4 b
0.0 d
285.1 e
217.5 a
75.2 b
0.0 d
217.5 a
75.2 b
0.0 d
228.3 a
76.9 b
0.0 d
217.0 a
56.0 b
0.0 d
222.0 a
50.9 b
0.0 d
227.7 a
52.7 b
0.0 d
  a
  b
225.2 a
53.6 b
0.0 d
388.3 e
220.2 a
50.3 b
0.0 d

NC

NC
220.0 a
51.1 b
0.0 d
379.8 e
226.3 a
51.0 b
0.0 d

49.1 b
0.0 d

NC

0.0 d
201.0 e

NC

NC
B1B95 229.8 a
35.7 b
0.0 d
312.5 e
243.5 a
86.8 b
0.0 d
419.8 e
243.5 a
86.8 b
0.0 d
419.8 e
256.5 a
89.8 b
0.0 d
433.5 e
231.9 a
56.6 b
0.0 d
268.7 a
93.4 b
0.0 d
250.3 a
60.9 b
0.0 d
244.6 a
72.4 b
0.0 d
427.5 e
248.0 a
61.8 b
0.0 d
421.9 e
243.3 a
57.6 b
0.0 d
417.2 e

NC
NC
NC
NC
242.8 a
57.8 b
0.0 d
412.9 e
248.4 a
58.9 b
0.0 d
420.9 e
240.8 a
48.1 b
0.0 d
408.4 e

49.5 b
0.0 d
412.7 e

0.0 d
226.9 e
 
NC
B3LYP 222.5 a
31.8 b
0.0 d
301.8 e
229.8 a
77.2 b
0.0 d
402.4 e
229.8 a
77.2 b
0.0 d
402.4 e
240.8 a
78.2 b
0.0 d
413.7 e
227.9 a
57.3 b
0.0 d
233.0 a
51.9 b
0.0 d
403.2 e
237.7 a
53.1 b
0.0 d
231.9 a
63.9 b
0.0 d
412.4 e
235.1 a
53.9 b
0.0 d
407.1 e
231.2 a
51.2 b
0.0 d
404.2 e

52.1 b
0.0 d
217.0 e

NC
NC
230.9 a
51.4 b
0.0 d
398.9 e
  a
  b
  e
237.2 a
49.5 b
0.0 d
237.2 a
50.9 b
0.0 d

  e

NC

NC
B3LYPultrafine   NC
NC
NC
    227.9 a
57.3 b
0.0 d
403.2 e
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
236.2 a
51.5 b
0.0 d
406.8 e
NC
NC

51.0 b
0.0 d
 
NC

NC
B3PW91 226.6 a
34.0 b
0.0 d
309.4 e
234.8 a
79.4 b
0.0 d
410.9 e
234.8 a
79.4 b
0.0 d
410.9 e
244.3 a
80.3 b
0.0 d
421.2 e
231.2 a
58.6 b
0.0 d
236.3 a
52.9 b
0.0 d
408.1 e
240.2 a
53.7 b
0.0 d
234.2 a
64.9 b
0.0 d
417.4 e
237.6 a
54.4 b
0.0 d
411.9 e
234.6 a
51.7 b
0.0 d
408.4 e

NC

NC
NC
233.7 a
52.0 b
0.0 d
404.0 e
238.3 a
51.4 b
0.0 d
410.1 e
239.1 a
49.9 b
0.0 d

51.1 b
0.0 d
410.6 e

0.0 d
216.6 e

NC

NC
mPW1PW91 229.3 a
33.8 b
0.0 d
312.3 e
232.8 a
75.0 b
0.0 d
410.3 e
237.0 a
79.2 b
0.0 d
414.5 e
247.0 a
80.2 b
0.0 d
425.2 e
229.4 a
54.7 b
0.0 d
234.8 a
49.0 b
0.0 d
408.1 e
238.8 a
50.0 b
0.0 d
236.2 a
64.9 b
0.0 d
421.1 e
239.7 a
54.2 b
0.0 d
415.5 e
236.9 a
51.6 b
0.0 d
412.1 e

NC
NC
NC
NC
231.9 a
48.0 b
0.0 d
403.9 e
236.7 a
47.6 b
0.0 d
410.0 e
241.4 a
49.9 b
0.0 d
NC
NC

0.0 d
219.0 e

NC

NC
M06-2X NC
NC
NC 235.1 a
0.0 d
NC
NC
  a
  b
NC
NC
NC
NC
NC
NC
NC
NC
  a
  b
  NC
NC
NC
NC
240.4 a
44.6 b
0.0 d

NC
  a
  b
 
NC

NC
PBEPBE 215.5 a
31.4 b
0.0 d
296.1 e
222.5 a
77.6 b
0.0 d
222.5 a
77.6 b
0.0 d
233.1 a
79.5 b
0.0 d
221.1 a
57.3 b
0.0 d
226.4 a
52.0 b
0.0 d
231.6 a
53.5 b
0.0 d
225.5 a
64.3 b
0.0 d
228.8 a
54.0 b
0.0 d
395.8 e
224.5 a
50.4 b
0.0 d
390.8 e

  b
NC
NC
223.8 a
51.4 b
0.0 d
387.2 e
229.6 a
50.8 b
0.0 d
230.7 a
49.5 b
0.0 d
231.0 a
50.4 b
0.0 d

0.0 d
206.6 e

NC

NC
PBEPBEultrafine   NC
NC
    221.2 a
57.4 b
0.0 d
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
PBE1PBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
233.3 a
58.5 b
0.0 d
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
HSEh1PBE NC
NC
NC
236.3 a
79.5 b
0.0 d
414.6 e
NC
NC
NC
NC
NC
NC
  a
  b
  e
NC
NC
NC
242.2 a
53.6 b
0.0 d
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  a
  b
  e
NC
NC
NC
NC
NC
 
NC

NC
TPSSh
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
222.6 a
57.6 b
0.0 d
NC
NC
NC
231.6 a
53.4 b
0.0 d
NC
NC
NC

NC

51.0 b
0.0 d
203.3 e

NC
NC
NC
NC
NC
NC
NC
229.5 a
51.2 b
0.0 d
397.7 e
NC
NC
NC
NC
NC
 
NC

NC
wB97X-D NC NC
NC
240.8 a
83.7 b
0.0 d
NC
NC
234.4 a
59.8 b
0.0 d
NC
NC
  a
  b
NC
NC

55.4 b
0.0 d
NC
NC
  a
  b
  a
  b
  e
241.2 a
0.0 d

NC
241.5 a
0.0 d
 
NC
 
B97D3
NC

77.0 b
0.0 d
212.7 e

NC

NC

57.0 b
0.0 d
205.3 e

NC

  b
  e

NC

  b
  e

NC
  a
  b

54.5 b
0.0 d
211.5 e

NC

  b
  e

NC

  b
  e
 
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 232.0 a
39.2 b
0.0 d
315.5 e
235.9 a
73.5 b
0.0 d
235.9 a
73.5 b
0.0 d
247.9 a
72.5 b
0.0 d
237.6 a
55.4 b
0.0 d
241.8 a
49.9 b
0.0 d
  a
  b
  e
241.5 a
63.9 b
0.0 d

47.8 b
0.0 d
241.2 a
49.1 b
0.0 d

NC
239.9 a
48.7 b
0.0 d
238.8 a
48.0 b
0.0 d
242.8 a
0.0 d
241.8 a
45.8 b
0.0 d

  b

  e

NC

NC
MP2=FULL NC
NC
NC
235.9 a
73.6 b
0.0 d
NC
NC
NC
NC
237.8 a
55.8 b
0.0 d
242.3 a
50.5 b
0.0 d
243.9 a
50.8 b
0.0 d
242.2 a
64.1 b
0.0 d
243.5 a
48.2 b
0.0 d
244.2 a
51.2 b
0.0 d

NC
NC
NC
239.0 a
48.3 b
0.0 d
243.9 a
46.2 b
0.0 d
420.1 e
NC
NC
244.0 a
47.4 b
0.0 d
 
NC

NC
MP3         241.8 a
48.8 b
0.0 d
  207.4 a
3.9 b
0.0 d
     
NC
NC
NC
NC
NC
NC
NC
NC
     
NC
 
MP3=FULL   NC
NC
NC
NC
NC
NC
NC
NC
242.0 a
49.3 b
0.0 d
NC
NC
247.8 a
44.7 b
0.0 d
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC  
NC
 
MP4   NC
NC

NC
 
NC
     
NC
 
NC

NC

NC
NC
 
NC

NC
 
NC
 
MP4=FULL   NC
NC
    NC
NC
      NC
NC
 
NC
 
NC
NC
NC
NC
NC
NC
NC
NC      
B2PLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
231.7 a
57.1 b
0.0 d
NC
NC
NC
NC
NC
NC
NC
NC
NC
235.2 a
50.8 b
0.0 d

NC
NC
NC
NC
NC
NC
238.9 a
49.9 b
0.0 d
NC
NC
239.7 a
49.8 b
0.0 d
 
NC

NC
B2PLYP=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
 
NC

NC
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
245.2 a
55.4 b
0.0 d
    NC
NC
   
NC
 
NC

NC
     
NC
 
CISD   NC
NC
NC
NC
NC
NC
NC
NC
244.5 a
56.1 b
0.0 d
    NC
NC
   
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   231.6 a
66.5 b
0.0 d
NC
NC

NC
236.4 a
52.5 b
0.0 d
241.1 a
47.8 b
0.0 d
NC
NC
239.9 a
60.7 b
0.0 d
NC
NC
241.2 a
47.9 b
0.0 d

NC
NC
NC
NC
NC
242.6 a
44.9 b
0.0 d
NC
NC
   
NC
 
QCISD(T)        
NC
   
NC
   
NC
NC
NC
NC
NC
NC

NC
NC
NC
   
NC
 
QCISD(T)=FULL         NC
NC
  NC
NC
     
NC
 
NC
NC NC
NC
   
NC
 
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
239.1 a
49.8 b
0.0 d
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
 
CCSD         237.2 a
50.8 b
0.0 d

NC

NC

NC

NC
241.9 a
46.5 b
0.0 d

NC
NC
NC
NC
NC
NC
243.3 a
43.6 b
0.0 d
408.3 e
NC
NC
       
CCSD=FULL         237.4 a
51.3 b
0.0 d
        244.7 a
48.8 b
0.0 d

NC
NC
NC
NC
NC
NC
244.5 a
44.3 b
0.0 d
NC
NC
   
NC
 
CCSD(T)        
NC

NC

NC

NC

NC

NC

NC
NC
NC
NC
NC
NC

NC
NC
NC
   
NC
 
CCSD(T)=FULL        
NC
            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 cc-pV(T+d)Z daug-cc-pVDZ 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 NC
NC
248.6 a
57.2 b
0.0 d
NC
NC
NC
250.5 a
57.1 b
0.0 d
442.4 e
NC
NC
NC
269.8 a
73.3 b
0.0 d
441.1 e
    256.3 a
53.1 b
0.0 d
450.6 e
density functional BLYP                
NC
B1B95
0.0 d
222.2 e

0.0 d
217.0 e
           
NC
B3LYP 238.5 a
73.5 b
0.0 d
228.1 a
53.7 b
0.0 d
237.9 a
73.9 b
0.0 d
395.0 e
229.4 a
54.4 b
0.0 d
396.6 e
244.6 a
76.1 b
0.0 d
404.4 e
244.4 a
76.3 b
0.0 d
404.7 e
    237.4 a
51.6 b
0.0 d
408.6 e
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                 231.0 a
51.1 b
0.0 d
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
     
B97D3                
NC
Moller Plesset perturbation MP2 242.0 a
69.2 b
0.0 d
236.8 a
53.2 b
0.0 d

68.6 b
0.0 d
238.0 a
53.3 b
0.0 d
245.5 a
71.2 b
0.0 d

71.0 b
0.0 d
    243.5 a
46.0 b
0.0 d
MP2=FULL                
NC
MP3                
NC
MP3=FULL                
NC
MP4                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC
Configuration interaction CID                
NC
CISD                
NC
Quadratic configuration interaction QCISD                
NC
QCISD(T)                
NC
QCISD(T)=FULL                
NC
Coupled Cluster CCD                
NC
CCSD                
NC
CCSD=FULL                
NC
CCSD(T)                
NC
CCSD(T)=FULL                
NC

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

0.0 d
428.2 e

0.0 d
432.8 e

0.0 d
431.1 e

0.0 d
432.8 e
MP2FC// B3LYP/6-31G*
0.0 d

0.0 d
408.2 e

0.0 d
413.8 e

0.0 d
412.0 e

0.0 d
413.8 e
MP2FC// MP2FC/6-31G*
0.0 d
421.1 e

0.0 d
411.1 e

0.0 d
415.5 e

0.0 d
413.2 e

0.0 d
415.5 e
MP4// HF/6-31G*
0.0 d
429.1 e

0.0 d
418.1 e

0.0 d
424.3 e
 
0.0 d
424.3 e
MP4// B3LYP/6-31G*  
0.0 d
398.7 e

0.0 d
405.2 e
 
0.0 d
405.2 e
MP4// MP2/6-31G*
0.0 d
413.9 e
 
0.0 d
407.0 e
 
0.0 d
407.0 e
Coupled Cluster CCSD// HF/6-31G*  
0.0 d
415.2 e

0.0 d
422.8 e
 
0.0 d
422.8 e
CCSD(T)// HF/6-31G*  
0.0 d
412.7 e

0.0 d
419.4 e
 
0.0 d
419.4 e
CCSD// B3LYP/6-31G*
0.0 d

0.0 d
394.9 e
     
CCSD(T)// B3LYP/6-31G*
0.0 d

0.0 d
391.8 e
     
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 d
400.2 e
 
0.0 d
400.2 e
CCSD// MP2FC/6-31G*
0.0 d
411.5 e

NC

0.0 d
406.2 e

0.0 d
401.2 e

0.0 d
406.2 e
CCSD(T)// MP2FC/6-31G*
0.0 d
407.0 e

NC

NC

0.0 d
397.6 e

NC
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.