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

Isomers of C5H5NO

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H5NO 109002 3-Pyridinol   sketch of 3-Pyridinol
b C5H5NO 109104 2-Pyridinol   sketch of 2-Pyridinol
c C5H5NO 626642 4-Pyridinol   sketch of 4-Pyridinol
d C5H5NO 9000004 3(2H)-Pyridinone   sketch of 3(2H)-Pyridinone
e C5H5NO 9000015 3(6H)-Pyridinone   sketch of 3(6H)-Pyridinone
f C5H5NO 9000026 3(4H)-Pyridinone   sketch of 3(4H)-Pyridinone
g C5H5NO 9000037 2(5H)-Pyridinone   sketch of 2(5H)-Pyridinone
h C5H5NO 9000048 2(3H)-Pyridinone   sketch of 2(3H)-Pyridinone
i C5H5NO 9000059 4(3H)-Pryidinone   sketch of 4(3H)-Pryidinone
j C5H5NO 9000060 4(1H)-Pryidinone   sketch of 4(1H)-Pryidinone
k C5H5NO 72762006 2(1H)-Pyridinone   sketch of 2(1H)-Pyridinone
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 0.0 a
-38.4 b
-9.3 c
72.7 d
73.3 e
83.1 f
56.4 h
64.9 i
-33.5 k
G4 0.0 a
-38.5 b
-8.9 c
72.0 d
73.1 e
82.4 f
51.7 g
54.8 h
64.0 i
4.7 j
-34.2 k

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
-42.6 b
-9.5 c
89.5 d
89.4 e
97.2 f
68.1 g
73.1 h
80.4 i
-2.6 j
-46.7 k
    0.0 a
-47.3 b
-15.4 c
49.6 d
50.0 e
63.4 f
25.2 g
30.5 h
39.9 i
-2.8 j
-46.5 k
  0.0 a
-47.6 b
-15.9 c
64.6 d
64.9 e
78.8 f
40.7 g
45.8 h
54.0 i
-0.3 j
-41.8 k
      0.0 a
-47.0 b
-16.4 c
62.6 d
60.3 e
76.1 f
34.3 g
41.5 h
51.1 i
-4.4 j
-44.1 k
0.0 a
-46.9 b
-15.4 c
63.8 d
63.9 e
77.2 f
39.3 g
44.6 h
53.0 i
-1.3 j
-42.5 k
          0.0 a
-46.9 b
-16.5 c
65.0 d
62.6 e
78.5 f
36.6 g
43.8 h
53.5 i
-42.7 k
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
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
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
-36.5 b
-7.8 c
55.6 d
57.7 e
68.8 f
43.2 g
44.1 h
50.7 i
-4.9 j
-46.5 k
                         
B1B95 0.0 a
-32.9 b
-5.5 c
81.2 d
88.4 e
89.9 f
70.8 g
67.3 h
80.8 i
44.9 j
-0.1 k
0.0 a
-38.9 b
-6.3 c
76.1 d
77.0 e
83.6 f
59.0 g
61.5 h
69.0 i
-17.9 j
-59.9 k
0.0 a
-38.9 b
-6.3 c
76.1 d
77.0 e
83.6 f
59.0 g
61.5 h
69.0 i
-17.9 j
-59.9 k
0.0 a
-38.6 b
-6.6 c
79.2 d
82.4 e
91.5 f
68.2 g
69.9 h
73.8 i
-20.5 j
-60.5 k
  0.0 a
-40.0 b
-9.0 c
80.9 d
82.6 e
92.3 f
62.6 g
64.1 h
72.5 i
5.4 j
-37.2 k
0.0 a
-40.4 b
-9.4 c
81.9 d
83.9 e
93.9 f
64.3 g
65.6 h
72.8 i
1.3 j
-39.1 k
0.0 a
-42.1 b
-9.5 c
66.7 d
67.8 e
78.3 f
47.9 g
49.7 h
58.0 i
-7.9 j
-50.7 k
0.0 a
-41.5 b
-9.4 c
82.2 d
83.5 e
93.5 f
63.3 g
64.8 h
73.5 i
0.9 j
-41.4 k
0.0 a
-39.3 b
-9.3 c
85.5 d
85.4 e
96.2 f
64.3 g
66.9 h
76.3 i
5.5 j
-36.4 k
    0.0 a
-40.1 b
-9.1 c
83.0 d
83.3 e
93.8 f
63.2 g
65.6 h
74.1 i
3.7 j
-38.2 k
0.0 a
-40.4 b
-9.7 c
88.1 d
88.1 e
99.2 f
66.4 g
69.1 h
78.3 i
2.8 j
-38.1 k
0.0 a
-39.2 b
-9.6 c
86.3 d
86.1 e
97.6 f
68.6 h
76.5 i
3.4 j
-36.0 k
  0.0 a
-40.4 b
-9.7 c
88.1 d
88.1 e
99.2 f
66.4 g
69.1 h
78.3 i
2.8 j
-38.1 k
 
B3LYP   0.0 a
-37.2 b
-6.0 c
70.7 d
71.5 e
79.1 f
55.7 g
58.7 h
65.0 i
-17.6 j
-59.1 k
    0.0 a
-38.7 b
-8.8 c
62.6 d
64.3 e
75.7 f
47.0 g
49.2 h
56.0 i
-1.5 j
-43.4 k
  0.0 a
-39.2 b
-9.2 c
75.3 d
77.3 e
88.4 f
60.1 g
61.8 h
67.5 i
-1.3 j
-40.8 k
    0.0 a
-38.0 b
-9.0 c
78.0 d
78.3 e
89.8 f
59.4 g
62.4 h
70.4 i
2.9 j
-38.4 k
  0.0 a
-39.4 b
-8.9 c
76.1 d
77.8 e
88.5 f
60.0 g
61.7 h
68.4 i
-3.6 j
-43.6 k
      0.0 a
-38.8 b
-9.3 c
81.1 d
81.5 e
93.7 f
62.8 g
65.5 h
72.9 i
-1.7 j
-40.5 k
   
B3LYPultrafine                               0.0 a
-38.8 b
-9.2 c
81.1 d
81.5 e
93.6 f
62.8 g
65.5 h
72.9 i
-1.6 j
-40.5 k
   
M06-2X     0.0 a
-38.8 b
-6.4 c
83.9 d
84.5 e
91.3 f
65.4 g
68.1 h
77.2 i
-10.8 j
-53.3 k
  0.0 a
-40.0 b
-9.3 c
74.3 d
75.8 e
85.3 f
54.7 g
57.2 h
65.9 i
6.3 j
-35.9 k
                         
PBE1PBE         0.0 a
-40.7 b
-9.5 c
68.5 d
70.2 e
80.6 f
50.1 g
52.0 h
59.9 i
-1.8 j
-44.7 k
                         
HSEh1PBE   0.0 a
-39.1 b
-6.5 c
77.0 d
77.8 e
84.5 f
59.6 g
62.4 h
69.4 i
-19.0 j
-61.1 k
    0.0 a
-40.6 b
-9.5 c
68.1 d
69.6 e
80.3 f
49.8 g
51.8 h
59.6 i
-2.1 j
-44.8 k
  0.0 a
-41.0 b
-9.8 c
80.9 d
82.8 e
93.2 f
63.0 g
64.6 h
71.4 i
-1.0 j
-41.4 k
            0.0 a
-40.7 b
-9.9 c
86.2 d
86.3 e
97.6 f
64.9 g
67.6 h
76.3 i
-0.1 j
-41.0 k
       
TPSSh         0.0 a
-38.9 b
-8.9 c
60.5 d
62.4 e
74.1 f
45.5 g
46.9 h
54.5 i
-3.1 j
-45.7 k
  0.0 a
-39.2 b
-9.2 c
72.6 d
74.7 e
86.2 f
58.0 g
58.9 h
65.5 i
-2.2 j
-42.4 k
    0.0 a
-38.0 b
-9.1 c
75.3 d
75.6 e
87.8 f
57.4 g
59.5 h
2.0 j
-39.9 k
      0.0 a
-38.9 b
-9.3 c
78.0 d
78.4 e
90.9 f
60.0 g
62.1 h
70.6 i
-1.0 j
-41.9 k
       
wB97X-D     0.0 a
-38.9 b
-6.6 c
72.6 d
75.2 e
79.9 f
56.6 g
58.4 h
65.4 i
-21.0 j
-63.4 k
  0.0 a
-40.7 b
-9.9 c
62.9 d
66.1 e
75.0 f
45.5 g
46.7 h
55.0 i
-2.5 j
-45.5 k
  0.0 a
-41.0 b
-10.1 c
75.4 d
78.9 e
87.8 f
58.4 g
59.4 h
66.5 i
-1.1 j
-41.8 k
  0.0 a
-41.9 b
-10.1 c
75.3 d
78.0 e
86.9 f
56.8 g
58.2 h
66.7 i
-2.1 j
-44.6 k
    0.0 a
-40.9 b
-9.9 c
75.2 d
78.4 e
86.8 f
57.4 g
58.5 h
-3.6 j
-44.5 k
0.0 a
-41.0 b
-10.1 c
75.4 d
78.9 e
87.8 f
58.4 g
59.4 h
66.5 i
-1.1 j
-41.8 k
0.0 a
-40.8 b
-10.3 c
79.1 d
80.7 e
90.5 f
58.5 g
61.0 h
69.8 i
-1.3 j
-42.4 k
  0.0 a
-40.3 b
-10.3 c
79.5 d
81.0 e
91.2 f
59.0 g
61.6 h
70.0 i
-2.0 j
-41.9 k
   
B97D3   0.0 a
-36.5 b
-6.1 c
63.0 d
64.9 e
72.6 f
49.9 g
50.9 h
-23.2 j
-65.5 k
    0.0 a
-37.4 b
-8.4 c
58.5 d
61.2 e
71.6 f
44.9 g
44.9 h
-5.8 j
-48.2 k
  0.0 a
-37.8 b
-8.7 c
70.6 d
73.7 e
83.7 f
57.4 g
57.0 h
-5.1 j
-45.0 k
  0.0 a
-39.0 b
-8.6 c
73.8 e
83.7 f
56.8 g
56.5 h
-5.5 j
-47.6 k
  0.0 a
-37.3 b
-8.6 c
76.7 e
59.0 g
59.2 h
-5.6 j
-45.1 k
0.0 a
-37.9 b
-8.4 c
71.7 d
74.8 e
84.3 f
57.7 g
57.3 h
64.5 i
-6.5 j
-47.1 k
  0.0 a
-37.8 b
-8.7 c
77.8 e
59.6 g
60.0 h
-4.2 j
-45.1 k
  0.0 a
-37.2 b
-8.7 c
76.5 d
78.4 e
89.1 f
60.7 g
61.0 h
68.8 i
-4.4 j
-44.0 k
   
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
-36.0 b
-5.2 c
62.2 d
63.2 e
69.5 f
46.5 g
48.9 h
59.3 i
-8.0 j
-50.1 k
    0.0 a
-37.4 b
-6.0 c
72.7 d
75.8 e
85.7 f
57.3 g
58.3 h
68.6 i
11.3 j
-32.9 k
    0.0 a
-39.6 b
-6.7 c
70.7 e
51.4 g
51.8 h
2.2 j
-41.7 k
     
NC
NC
           
MP3=FULL         0.0 a
-38.4 b
-7.6 c
61.7 d
63.5 e
73.5 f
44.6 g
48.7 h
8.2 j
-33.7 k
  0.0 a
-38.4 b
-8.1 c
76.5 e
57.7 g
60.7 h
9.2 j
-30.0 k
                     
B2PLYP         0.0 a
-39.4 b
-8.8 c
62.3 d
64.3 e
75.6 f
46.3 g
48.4 h
56.4 i
0.0 j
-42.8 k
                0.0 a
-39.7 b
-9.4 c
82.2 d
82.7 e
94.8 f
62.9 g
65.8 h
74.7 i
2.1 j
-38.6 k
       
B2PLYP=FULLultrafine         0.0 a
-39.4 b
-8.8 c
62.6 d
64.5 e
75.8 f
46.5 g
48.6 h
0.0 j
-42.8 k
                         
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
-47.2 b
-16.5 c
65.3 d
63.2 e
78.6 f
36.9 g
43.9 h
53.8 i
-2.3 j
-42.8 k
density functional B1B95 0.0 a
-41.7 b
-11.6 c
75.5 d
79.7 e
88.4 f
69.6 g
70.8 h
68.8 i
-23.5 j
-58.8 k
0.0 a
-40.3 b
-9.7 c
68.4 d
71.6 e
79.6 f
51.2 g
52.2 h
57.4 i
0.9 j
-39.0 k
             
B3LYP                 0.0 a
-39.2 b
-9.3 c
80.8 d
81.4 e
93.1 f
62.1 g
64.8 h
72.6 i
-1.5 j
-41.2 k
PBEPBE                 0.0 a
-38.5 b
-8.5 c
80.5 d
81.7 e
91.8 f
63.1 g
63.3 h
-4.3 j
-44.7 k
Moller Plesset perturbation MP2                 0.0 a
-37.1 b
-6.5 c
98.3 d
99.5 e
111.2 f
81.2 h
15.9 j
-25.4 k

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 0.0 a
-36.8 b
-6.4 c
99.7 d
100.6 e
83.8 h
-26.3 k
Coupled Cluster CCSD// MP2FC/6-31G* 0.0 a
-40.3 b
-10.8 c
72.3 d
72.1 e
56.1 h
-34.9 k
CCSD(T)// MP2FC/6-31G* 0.0 a
-39.5 b
-10.0 c
75.0 d
75.5 e
59.2 h
-34.3 k
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.