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

Isomers of C3H4N2

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4N2 288131 1H-Pyrazole   sketch of 1H-Pyrazole
b C3H4N2 288324 1H-Imidazole   sketch of 1H-Imidazole
c C3H4N2 9000162 4H-Imidazole   sketch of 4H-Imidazole
d C3H4N2 9000173 2H-Imidazole   sketch of 2H-Imidazole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3
NC
NC
NC
G4
NC
NC
CBS-Q
NC
NC
NC

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-pVTZ
hartree fock HF 0.0 a
-28.1 b
3.5 c
279.9 d
0.0 a
-61.3 b
29.2 c
231.8 d
0.0 a
-61.3 b
29.2 c
231.8 d
0.0 a
-50.8 b
42.7 c
229.9 d
0.0 a
-55.2 b
-14.0 c
179.9 d
0.0 a
-55.4 b
-6.6 c
187.1 d
0.0 a
-56.0 b
-2.5 c
188.4 d
0.0 a
-54.7 b
-11.6 c
181.1 d
0.0 a
-55.4 b
-4.7 c
187.8 d
0.0 a
-55.7 b
-9.6 c
182.9 d
0.0 a
-57.8 b
180.0 d
0.0 a
-55.4 b
-2.2 c
186.0 d
0.0 a
-54.3 b
-5.8 c
192.6 d
0.0 a
-55.8 b
-4.0 c
183.9 d
0.0 a
-55.3 b
-8.6 c
187.9 d
0.0 a
-56.3 b
-4.0 c
182.3 d
0.0 a
-55.8 b
0.0 a
-56.3 b
-3.9 c
3.5 d
density functional LSDA
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
NC

NC
NC
NC
   
BLYP 0.0 a
-14.5 b
22.8 c
368.4 d
0.0 a
-42.1 b
35.0 c
276.5 d
0.0 a
-42.1 b
35.0 c
276.5 d
0.0 a
-35.5 b
45.5 c
270.6 d
0.0 a
-38.7 b
14.0 c
11.1 d
0.0 a
-38.9 b
20.3 c
235.0 d
0.0 a
-39.8 b
23.0 c
230.0 d
0.0 a
-40.0 b
19.9 c
228.4 d
0.0 a
-40.5 b
26.6 c
234.9 d
0.0 a
-39.8 b
23.7 c
231.2 d
 
NC
NC
NC
0.0 a
-38.5 b
26.9 c
243.4 d
0.0 a
-40.8 b
27.6 c
227.5 d
0.0 a
-39.5 b
25.8 c
232.5 d

NC
NC
NC
   
B1B95 0.0 a
-15.5 b
37.9 c
335.7 d
0.0 a
-38.0 b
56.1 c
266.2 d
0.0 a
-38.0 b
56.1 c
266.2 d
0.0 a
-27.5 b
71.2 c
265.7 d
0.0 a
-43.1 b
20.5 c
210.2 d
0.0 a
-12.0 b
36.8 c
241.3 d
0.0 a
-33.6 b
39.6 c
224.5 d
0.0 a
-33.6 b
34.0 c
219.7 d
0.0 a
-34.2 b
40.9 c
226.2 d
0.0 a
-34.6 b
38.2 c
223.6 d
 
NC
NC
NC
0.0 a
-33.4 b
39.7 c
232.0 d
0.0 a
-44.3 b
32.2 c
211.1 d
0.0 a
-43.5 b
28.9 c
215.2 d

NC
NC
NC
0.0 a
-44.3 b
 
B3LYP 0.0 a
-18.4 b
26.2 c
344.3 d
0.0 a
-46.9 b
39.5 c
261.9 d
0.0 a
-46.9 b
39.5 c
261.9 d
0.0 a
-39.1 b
50.8 c
257.9 d
0.0 a
-42.3 b
14.4 c
215.5 d
0.0 a
-42.5 b
21.0 c
222.1 d
0.0 a
-43.3 b
23.9 c
219.0 d
0.0 a
-43.3 b
19.5 c
215.4 d
0.0 a
-43.8 b
26.4 c
222.1 d
0.0 a
-43.2 b
23.6 c
218.8 d
0.0 a
-45.5 b
211.1 d
0.0 a
-43.9 b
27.0 c
217.1 d
0.0 a
-41.8 b
26.4 c
230.0 d
0.0 a
-44.1 b
27.6 c
215.9 d
0.0 a
-42.9 b
25.3 c
221.2 d
0.0 a
-44.4 b
27.5 c
212.7 d
0.0 a
-44.1 b
 
B3LYPultrafine  
NC
NC
NC
    0.0 a
-42.2 b
14.5 c
215.5 d

NC
NC
NC

NC
NC
NC

NC
NC
NC
     
NC
NC
NC

NC
NC
NC
0.0 a
-44.1 b
27.6 c
216.0 d

NC
NC
NC
0.0 a
-44.4 b
27.5 c
212.8 d
   
B3PW91 0.0 a
-17.9 b
31.0 c
342.7 d
0.0 a
-46.8 b
45.2 c
264.2 d
0.0 a
-46.8 b
45.2 c
264.2 d
0.0 a
-38.6 b
57.1 c
260.0 d
0.0 a
-41.2 b
21.0 c
217.7 d
0.0 a
-41.5 b
27.6 c
224.3 d
0.0 a
-42.0 b
29.6 c
221.2 d
0.0 a
-42.4 b
24.3 c
216.2 d
0.0 a
-42.9 b
31.3 c
222.9 d
0.0 a
-41.9 b
29.4 c
221.7 d
 
NC
NC
NC
0.0 a
-40.9 b
30.9 c
230.2 d
0.0 a
-42.6 b
32.8 c
218.1 d
0.0 a
-41.6 b
29.4 c
222.2 d

NC
NC
NC
0.0 a
-42.6 b
 
mPW1PW91 0.0 a
-18.6 b
31.4 c
337.6 d
0.0 a
-52.4 b
41.5 c
257.2 d
0.0 a
-48.0 b
45.9 c
261.6 d
0.0 a
-39.3 b
58.1 c
258.0 d
0.0 a
-46.1 b
16.7 c
211.2 d
0.0 a
-46.3 b
23.5 c
218.0 d
0.0 a
-46.8 b
25.8 c
215.3 d
0.0 a
-47.1 b
19.8 c
210.0 d
0.0 a
-43.6 b
31.0 c
220.9 d
0.0 a
-42.5 b
29.0 c
219.6 d
 
NC
NC
NC
0.0 a
-45.8 b
26.2 c
223.5 d
0.0 a
-43.1 b
32.6 c
216.5 d
0.0 a
-42.3 b
28.8 c
220.0 d

NC
NC
NC
0.0 a
-43.1 b
 
M06-2X
NC
NC
NC

NC
NC
NC
0.0 a
-53.7 b
39.9 c
41.9 d

NC
NC
NC
0.0 a
-47.3 b
17.8 c
213.4 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
NC
   
PBEPBE 0.0 a
-14.4 b
32.1 c
364.1 d
0.0 a
-42.7 b
42.7 c
277.9 d
0.0 a
-42.7 b
42.7 c
277.9 d
0.0 a
-35.1 b
54.3 c
272.5 d
0.0 a
-37.3 b
23.3 c
230.7 d
0.0 a
-37.6 b
29.8 c
237.3 d
0.0 a
-38.2 b
31.9 c
232.3 d
0.0 a
-38.8 b
27.3 c
229.1 d
0.0 a
-39.3 b
34.3 c
235.9 d
0.0 a
-38.1 b
32.2 c
234.3 d

NC
NC

NC
NC
NC
0.0 a
-37.3 b
34.3 c
243.8 d
0.0 a
-39.0 b
35.9 c
230.2 d
0.0 a
-37.8 b
33.0 c
233.8 d

NC
NC
NC
0.0 a
-39.0 b
 
PBEPBEultrafine  
NC
NC
NC
    0.0 a
-37.3 b
23.3 c
230.7 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
   
PBE1PBE
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-41.3 b
22.2 c
217.2 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
NC
   
HSEh1PBE
NC
NC
NC
0.0 a
-47.9 b
46.7 c
262.2 d

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-42.1 b
31.0 c
220.4 d

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC
0.0 a
-42.6 b
34.0 c
217.8 d

NC
NC
NC

NC
NC
NC
   
TPSSh
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-39.8 b
16.6 c
218.5 d

NC
NC
NC
0.0 a
-40.8 b
25.1 c
221.0 d

NC
NC
NC

NC
NC
0.0 a
-40.5 b
24.4 c
23.7 d
 
NC
NC
NC

NC
NC
NC
0.0 a
-41.3 b
28.0 c
218.4 d

NC
NC
NC

NC
NC
NC
   
wB97X-D
NC
NC
NC

NC
NC
NC
0.0 a
-48.7 b
47.1 c
45.2 d

NC
NC
NC
0.0 a
-43.4 b
17.7 c
18.3 d

NC
NC
NC
0.0 a
-44.2 b
26.1 c
28.0 d

NC
NC
NC
0.0 a
-44.9 b
27.8 c
29.1 d

NC
NC
NC
  0.0 a
-44.6 b
28.5 c
30.0 d
0.0 a
-48.3 b
26.1 c
28.0 d
0.0 a
-44.8 b
28.6 c
31.2 d

NC
NC
NC
0.0 a
-45.2 b
28.0 c
30.9 d
   
B97D3   0.0 a
-42.5 b
38.3 c
33.8 d
    0.0 a
-38.2 b
17.4 c
14.5 d
  0.0 a
-39.2 b
26.1 c
29.9 d
  0.0 a
-39.7 b
28.4 c
26.3 d
  0.0 a
-41.3 b
28.2 c
219.7 d
0.0 a
-39.7 b
28.9 c
226.4 d
  0.0 a
-39.8 b
29.9 c
29.0 d
  0.0 a
-40.2 b
29.5 c
29.0 d
   
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-pVTZ
Moller Plesset perturbation MP2 0.0 a
-19.0 b
-8.3 c
338.1 d
0.0 a
-43.1 b
30.4 c
281.7 d
0.0 a
-43.1 b
30.4 c
281.7 d
0.0 a
-35.8 b
42.0 c
275.6 d
0.0 a
-41.4 b
22.3 c
18.7 d
0.0 a
-41.7 b
27.5 c
234.6 d

NC
NC
NC
0.0 a
-41.3 b
26.1 c
22.3 d
0.0 a
-42.2 b
30.6 c
236.1 d
0.0 a
-42.1 b
33.6 c
233.1 d
  0.0 a
-42.9 b
30.5 c
229.4 d
0.0 a
-40.8 b
30.1 c
246.9 d
0.0 a
-42.4 b
37.2 c
232.4 d

NC
NC
NC

NC
NC
0.0 a
-42.4 b
 
MP2=FULL
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-41.8 b
23.0 c
227.5 d
0.0 a
-42.1 b
28.2 c
233.1 d
0.0 a
-42.8 b
31.1 c
230.4 d
0.0 a
-41.4 b
27.3 c
229.8 d
0.0 a
-42.4 b
31.7 c
235.0 d

NC
NC
NC
 
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
   
MP3         0.0 a
-45.5 b
6.5 c
212.8 d
 
NC
NC
NC
       
NC
NC
NC

NC
NC
NC

NC
NC
       
MP3=FULL  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-45.9 b
7.1 c
211.4 d

NC
NC
NC
0.0 a
-47.0 b
15.2 c
215.5 d

NC
NC
NC

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

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
     
B2PLYP
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
0.0 a
-44.2 b
27.1 c
219.0 d

NC
NC
NC

NC
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
NC

NC
NC
NC

NC
NC
   
B2PLYP=FULLultrafine
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
NC
0.0 a
-49.2 b
3.1 c
200.3 d
   
NC
NC
NC
                   
CISD  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-49.2 b
1.9 c
199.8 d
   
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-pVTZ
Quadratic configuration interaction QCISD   0.0 a
-47.5 b
16.2 c
259.9 d

NC
NC
NC

NC
NC
NC
0.0 a
-46.0 b
-1.8 c
206.7 d
0.0 a
-46.4 b
3.4 c
212.3 d
0.0 a
-47.3 b
6.2 c
209.9 d

NC
NC
NC
0.0 a
-46.4 b
5.5 c
213.2 d

NC
NC
NC
 
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
     
QCISD(T)        
NC
NC
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
NC
0.0 a
-45.9 b
2.9 c
207.5 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
     
CCSD        
NC
NC
NC
       
NC
NC
NC
 
NC
NC
NC

NC
NC
NC

NC
NC

NC
NC
NC
     
CCSD=FULL        
NC
NC
NC
       
NC
NC
NC
 
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
     
CCSD(T)        
NC
NC
NC

NC
NC
NC
 
NC
NC
NC
     
NC
NC
NC

NC
NC
NC

NC
NC

NC
NC
NC
     
CCSD(T)=FULL        
NC
NC
NC
           
NC
NC
NC

NC
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-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 0.0 a
-48.3 b
34.2 c
246.5 d
0.0 a
-58.5 b
-26.7 c
185.9 d
0.0 a
-47.0 b
37.7 c
242.7 d
0.0 a
-55.5 b
-18.9 c
184.6 d
0.0 a
-46.0 b
45.5 c
240.0 d
0.0 a
-46.0 b
45.4 c
239.7 d
    0.0 a
-56.1 b
-3.4 c
3.6 d
density functional B1B95 0.0 a
-42.0 b
0.0 a
-49.7 b
             
B3LYP 0.0 a
-39.7 b
42.5 c
272.5 d
0.0 a
-47.8 b
0.6 c
217.9 d
0.0 a
-37.2 b
47.7 c
267.5 d
0.0 a
-44.0 b
8.4 c
216.4 d
0.0 a
-37.9 b
54.2 c
263.1 d
0.0 a
-38.0 b
53.9 c
263.0 d
    0.0 a
-44.2 b
28.2 c
29.4 d
PBEPBE                 0.0 a
-39.2 b
36.3 c
36.4 d
wB97X-D
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
     
Moller Plesset perturbation MP2 0.0 a
-33.9 b
38.0 c
303.8 d
0.0 a
-45.2 b
8.0 c
236.3 d
0.0 a
-33.1 b
42.8 c
290.4 d
0.0 a
-42.0 b
17.7 c
234.0 d
0.0 a
-33.4 b
49.0 c
291.6 d
0.0 a
-33.3 b
48.6 c
291.1 d
    0.0 a
-42.8 b
35.6 d
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.