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

Isomers of C2H5NO

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CONH2 60355 Acetamide 0.0 sketch of Acetamide
b CH3CHNOH 107299 Acetaldoxime   sketch of Acetaldoxime
c HCONHCH3 123397 N-methylformamide   sketch of N-methylformamide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
215.6 b
48.8 c
G2MP2 0.0 a
216.2 b
47.7 c
G2 0.0 a
217.0 b
48.2 c
G3 0.0 a
216.6 b
49.1 c
G3B3 0.0 a
214.2 b
49.1 c
G3MP2 0.0 a
211.4 b
G4
NC
NC
CBS-Q 0.0 a
218.6 b
48.5 c

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
hartree fock HF 0.0 a
109.9 b
30.2 c
0.0 a
233.3 b
44.4 c
0.0 a
233.3 b
44.4 c
0.0 a
248.0 b
56.1 c
0.0 a
243.5 b
41.2 c
0.0 a
244.6 b
48.7 c
0.0 a
245.2 b
49.2 c
0.0 a
248.4 b
43.7 c
0.0 a
243.7 b
48.3 c
0.0 a
244.9 b
46.7 c
0.0 a
245.0 b
0.0 a
243.8 b
48.3 c
0.0 a
239.4 b
46.0 c
0.0 a
245.4 b
48.9 c
0.0 a
242.4 b
50.9 c
0.0 a
246.6 b
48.6 c
0.0 a
240.6 b
density functional LSDA 0.0 a
113.8 b
12.6 c
0.0 a
228.4 b
33.7 c
0.0 a
228.4 b
33.7 c
0.0 a
235.8 b
43.0 c
0.0 a
215.2 b
32.7 c
0.0 a
215.2 b
38.0 c
0.0 a
217.0 b
43.9 c
0.0 a
227.4 b
38.2 c
0.0 a
222.4 b
42.2 c
0.0 a
216.0 b
36.7 c
 
NC
NC
0.0 a
213.2 b
37.8 c
0.0 a
219.7 b
43.6 c
0.0 a
215.3 b
44.3 c

NC
NC
0.0 a
220.1 b
SVWN   0.0 a
228.4 b
33.7 c
    0.0 a
215.2 b
32.7 c

NC
NC
0.0 a
217.0 b
43.9 c

NC
NC

NC
NC

NC
NC
  0.0 a
224.6 b

NC
NC

NC
NC

NC
NC

NC
NC
 
BLYP 0.0 a
90.1 b
15.2 c
0.0 a
198.6 b
29.0 c
0.0 a
198.6 b
29.0 c
0.0 a
207.5 b
38.3 c
0.0 a
196.3 b
28.5 c
0.0 a
199.0 b
34.3 c
0.0 a
201.8 b
40.3 c

NC
NC
0.0 a
205.1 b
38.7 c
0.0 a
200.4 b
32.8 c
    0.0 a
197.1 b
34.1 c
0.0 a
204.4 b
39.7 c
0.0 a
199.9 b
  0.0 a
202.1 b
B1B95 0.0 a
108.1 b
23.0 c
0.0 a
229.2 b
46.4 c
0.0 a
229.2 b
46.4 c
0.0 a
241.3 b
57.7 c
0.0 a
216.9 b
35.4 c
0.0 a
253.9 b
72.4 c
0.0 a
228.2 b
54.5 c
0.0 a
236.1 b
49.0 c
0.0 a
231.2 b
53.1 c
0.0 a
226.6 b
48.5 c
 
NC
NC
0.0 a
222.7 b
48.3 c
0.0 a
229.7 b
54.0 c
0.0 a
217.5 b
46.6 c
0.0 a
219.5 b
50.0 c
0.0 a
228.0 b
B3LYP 0.0 a
99.1 b
19.1 c
0.0 a
212.9 b
34.5 c
0.0 a
212.9 b
34.5 c
0.0 a
222.7 b
44.2 c
0.0 a
212.4 b
33.5 c
0.0 a
213.0 b
39.3 c
0.0 a
215.1 b
43.8 c
0.0 a
222.3 b
38.4 c
0.0 a
217.5 b
42.2 c
0.0 a
214.1 b
37.7 c
0.0 a
217.8 b

NC
0.0 a
209.7 b
38.4 c

NC
NC
0.0 a
212.9 b
44.8 c
0.0 a
217.7 b
43.9 c
 
B3LYPultrafine  
NC
NC
    0.0 a
212.6 b
33.6 c

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC
0.0 a
217.5 b
43.4 c

NC
NC
0.0 a
217.9 b
 
B3PW91 0.0 a
105.0 b
21.5 c
0.0 a
220.7 b
38.9 c
0.0 a
220.7 b
38.9 c
0.0 a
229.2 b
47.0 c
0.0 a
216.6 b
36.3 c
0.0 a
216.9 b
41.9 c
0.0 a
218.4 b
45.8 c
0.0 a
226.4 b
40.0 c
0.0 a
221.6 b
44.2 c
0.0 a
217.8 b
40.9 c
    0.0 a
214.0 b
40.6 c
0.0 a
220.1 b
45.1 c
0.0 a
215.9 b
46.2 c
0.0 a
218.1 b
0.0 a
217.7 b
mPW1PW91 0.0 a
106.0 b
22.3 c
0.0 a
218.6 b
35.4 c
0.0 a
223.1 b
39.6 c
0.0 a
232.1 b
48.1 c
0.0 a
214.9 b
32.9 c
0.0 a
215.5 b
39.0 c
0.0 a
217.1 b
42.9 c
0.0 a
228.4 b
40.4 c
0.0 a
223.7 b
44.8 c
0.0 a
220.1 b
41.8 c
 
NC
NC
0.0 a
212.5 b
37.4 c
0.0 a
218.6 b
42.1 c
0.0 a
218.4 b
47.1 c

NC
NC
0.0 a
220.1 b
M06-2X
NC
NC

NC
NC
0.0 a
215.5 b
3078.5 c

NC
NC
0.0 a
215.5 b
36.8 c

NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
217.4 b
41.3 c
 
NC
NC

NC
NC
0.0 a
219.5 b
45.5 c
  0.0 a
220.9 b
46.8 c
 
PBEPBE 0.0 a
98.3 b
16.9 c
0.0 a
209.0 b
33.0 c
0.0 a
209.0 b
33.0 c
0.0 a
217.9 b
42.0 c
0.0 a
204.9 b
32.1 c
0.0 a
205.9 b
38.4 c
0.0 a
207.8 b
43.4 c
0.0 a
215.9 b
37.4 c
0.0 a
211.4 b
41.5 c
0.0 a
205.8 b
36.5 c
0.0 a
211.1 b

NC
NC
0.0 a
203.4 b
37.0 c
0.0 a
209.2 b
42.6 c
0.0 a
205.2 b
43.8 c
0.0 a
209.7 b
44.0 c
0.0 a
207.8 b
PBEPBEultrafine  
NC
NC
    0.0 a
205.1 b
32.2 c

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
0.0 a
218.8 b
37.2 c

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
HSEh1PBE
NC
NC
0.0 a
223.3 b
39.3 c

NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
220.6 b
46.8 c

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
0.0 a
220.5 b
46.5 c

NC
NC

NC
NC
 
TPSSh  
NC
NC

NC
NC

NC
NC
0.0 a
204.6 b
28.4 c

NC
NC
0.0 a
207.2 b
38.0 c

NC
NC
  0.0 a
204.2 b
 
NC
NC

NC
NC
0.0 a
209.1 b
37.3 c

NC
NC

NC
NC
 
wB97X-D
NC
NC

NC
NC
0.0 a
227.7 b
42.5 c

NC
NC
0.0 a
220.5 b
38.2 c

NC
NC
0.0 a
222.2 b
47.2 c

NC
NC
0.0 a
224.0 b
44.2 c

NC
NC
  0.0 a
228.1 b
45.2 c
0.0 a
233.1 b
56.6 c
0.0 a
223.1 b
46.5 c

NC
NC
0.0 a
223.6 b
46.8 c
 
B97D3   0.0 a
212.3 b
    0.0 a
206.2 b
      0.0 a
211.7 b
            0.0 a
210.8 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
108.0 b
24.4 c
0.0 a
213.0 b
38.7 c
0.0 a
213.0 b
38.7 c
0.0 a
221.7 b
50.2 c
0.0 a
219.8 b
39.0 c
0.0 a
221.1 b
42.5 c

NC
NC
0.0 a
230.7 b
43.7 c
0.0 a
223.5 b
0.0 a
226.4 b
43.6 c
  0.0 a
221.9 b
43.9 c
0.0 a
219.2 b
42.5 c
0.0 a
224.3 b
46.6 c
0.0 a
222.0 b
47.5 c
0.0 a
225.0 b
 
MP2=FULL
NC
NC
0.0 a
213.2 b
38.6 c

NC
NC

NC
NC
0.0 a
222.7 b
39.0 c
0.0 a
222.4 b
42.6 c
0.0 a
222.6 b
44.7 c
0.0 a
233.8 b
44.1 c
0.0 a
224.6 b
46.1 c
0.0 a
232.0 b
45.2 c
 
NC
NC
0.0 a
219.8 b
42.4 c
0.0 a
227.6 b
47.1 c

NC
NC
0.0 a
227.3 b
48.1 c
 
MP3         0.0 a
210.1 b
41.9 c
  0.0 a
170.9 b
6.7 c
       
NC
NC

NC
NC

NC
NC
     
MP3=FULL  
NC
NC

NC
NC

NC
NC
0.0 a
211.4 b
41.9 c

NC
NC
0.0 a
211.9 b
46.6 c

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
 
NC
NC

NC
NC
 
MP4  
NC
NC
   
NC
                       
MP4=FULL  
NC
NC
   
NC
NC
     
NC
NC
     
NC
NC

NC
NC

NC
NC

NC
NC
 
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
215.0 b
34.8 c

NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
218.0 b
39.7 c
 
NC
NC

NC
NC
0.0 a
218.7 b
44.5 c

NC
NC
0.0 a
219.4 b
45.3 c
 
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
   
B2PLYP=FULLultrafine
NC
NC

NC
NC

NC
NC
  0.0 a
225.0 b
37.2 c

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
0.0 a
226.1 b
41.3 c
   
NC
NC
                 
CISD  
NC
NC

NC
NC

NC
NC
0.0 a
226.4 b
40.9 c
   
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
Quadratic configuration interaction QCISD   0.0 a
194.0 b
36.8 c

NC
NC

NC
NC
0.0 a
209.0 b
39.0 c
0.0 a
210.6 b
42.0 c

NC
NC
0.0 a
221.3 b
43.3 c

NC
NC
0.0 a
217.4 b
43.4 c
 
NC
NC

NC
NC
0.0 a
214.9 b
46.0 c

NC
NC
   
QCISD(T)                      
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
0.0 a
207.0 b
40.4 c

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC
   
CCSD         0.0 a
207.3 b
39.2 c
        0.0 a
215.9 b
43.7 c
 
NC
NC

NC
NC
0.0 a
213.7 b
46.3 c

NC
NC
   
CCSD=FULL         0.0 a
208.7 b
39.2 c
        0.0 a
221.8 b
45.5 c
 
NC
NC

NC
NC
0.0 a
216.9 b
46.6 c

NC
NC
   
CCSD(T)                      
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 cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
NC
NC
0.0 a
236.2 b
40.4 c

NC
NC
0.0 a
237.5 b
43.3 c

NC
NC
0.0 a
235.6 b
59.7 c
density functional B1B95 0.0 a
221.9 b
0.0 a
218.1 b
       
B3LYP 0.0 a
206.3 b
44.7 c
0.0 a
206.4 b
35.7 c
0.0 a
206.9 b
45.2 c
0.0 a
208.0 b
37.5 c
0.0 a
214.4 b
49.4 c
0.0 a
214.7 b
49.3 c
wB97X-D
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
Moller Plesset perturbation MP2 0.0 a
203.7 b
47.3 c
0.0 a
215.9 b
40.2 c
0.0 a
204.0 b
47.4 c
0.0 a
215.0 b
41.7 c
0.0 a
209.7 b
50.2 c
0.0 a
209.4 b
49.8 c

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
231.6 b
0.0 a
221.9 b
0.0 a
226.5 b
0.0 a
224.8 b
  0.0 a
226.5 b
MP2FC// B3LYP/6-31G*   0.0 a
217.6 b
0.0 a
223.3 b
0.0 a
221.4 b
  0.0 a
223.3 b
MP2FC// MP2FC/6-31G* 0.0 a
227.6 b
0.0 a
217.6 b
0.0 a
222.0 b
0.0 a
219.7 b
0.0 a
223.2 b
0.0 a
222.0 b
MP4// HF/6-31G* 0.0 a
222.8 b
0.0 a
211.7 b
0.0 a
218.0 b
    0.0 a
218.0 b
MP4// B3LYP/6-31G*   0.0 a
208.1 b
0.0 a
214.7 b
    0.0 a
214.7 b
MP4// MP2/6-31G* 0.0 a
220.4 b
  0.0 a
213.5 b
    0.0 a
213.5 b
Coupled Cluster CCSD// HF/6-31G*   0.0 a
208.8 b
0.0 a
216.4 b
    0.0 a
216.4 b
CCSD(T)// HF/6-31G*   0.0 a
206.3 b
0.0 a
213.0 b
    0.0 a
213.0 b
CCSD// B3LYP/6-31G*   0.0 a
204.3 b
       
CCSD(T)// B3LYP/6-31G*   0.0 a
201.2 b
       
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
209.9 b
    0.0 a
209.9 b
CCSD// MP2FC/6-31G* 0.0 a
218.0 b
  0.0 a
212.7 b
0.0 a
207.6 b
0.0 a
214.1 b
0.0 a
212.7 b
CCSD(T)// MP2FC/6-31G* 0.0 a
213.5 b
    0.0 a
204.1 b
0.0 a
209.5 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.