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

Isomers of C4H5N

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H5N 109977 Pyrrole 0.0 sketch of Pyrrole
b C4H5N 627269 (E)-2-Butenenitrile 28.3 sketch of (E)-2-Butenenitrile
c C4H5N 1190767 (Z)-2-Butenenitrile 21.8 sketch of (Z)-2-Butenenitrile
d C4H5N 5500210 Cyclopropanecarbonitrile   sketch of Cyclopropanecarbonitrile
e C4H5N 9000366 3H-pyrrole   sketch of 3H-pyrrole
f C4H5N 9000377 2H-pyrrole   sketch of 2H-pyrrole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3 0.0 a
22.4 b
22.1 c
68.5 d
G3B3 0.0 a
22.2 b
21.9 c
67.6 d
G3MP2 0.0 a
24.2 b
23.6 c
71.8 d
CBS-Q 0.0 a
26.2 b
26.2 c
70.2 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) 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
24.0 b
25.3 c
29.0 d
0.0 a
-5.3 b
-4.9 c
59.5 d
0.0 a
-5.3 b
-4.9 c
59.5 d
0.0 a
13.7 b
14.6 c
79.0 d
0.0 a
-15.3 b
-14.1 c
28.8 d
41.6 e
34.9 f
0.0 a
-7.0 b
-5.9 c
36.9 d
0.0 a
2.0 b
3.1 c
47.5 d
0.0 a
-17.9 b
-16.6 c
30.6 d
0.0 a
-9.1 b
-8.0 c
38.6 d
0.0 a
-10.4 b
-9.2 c
35.1 d
0.0 a
-2.8 b
-1.8 c
44.9 d
0.0 a
-7.4 b
-6.3 c
41.5 d
0.0 a
-5.2 b
-4.0 c
43.4 d
0.0 a
-4.9 b
-3.8 c
44.0 d
0.0 a
0.5 b
1.6 c
47.8 d
0.0 a
-2.6 b
-1.6 c
46.4 d
0.0 a
-4.9 b
-3.8 c
44.0 d
density functional LSDA 0.0 a
140.4 b
139.0 c
143.8 d
0.0 a
98.2 b
94.9 c
136.9 d
0.0 a
98.2 b
94.9 c
136.9 d
0.0 a
113.1 b
111.0 c
151.6 d
0.0 a
107.5 b
105.2 c
127.7 d
0.0 a
114.2 b
111.8 c
134.5 d
0.0 a
119.1 b
116.9 c
139.2 d
0.0 a
101.9 b
99.6 c
125.2 d
0.0 a
111.2 b
108.5 c
133.8 d
0.0 a
120.2 b
117.7 c
139.9 d
    0.0 a
123.1 b
120.5 c
144.7 d
0.0 a
117.4 b
114.7 c
139.5 d
0.0 a
126.9 b
124.5 c
145.7 d
  0.0 a
117.4 b
114.7 c
139.5 d
SVWN   0.0 a
98.2 b
94.8 c
136.9 d
    0.0 a
107.5 b
105.2 c
127.7 d
  0.0 a
119.1 b
116.9 c
139.2 d
        0.0 a
110.4 b
108.0 c
133.7 d
         
BLYP 0.0 a
40.9 b
41.4 c
76.5 d
0.0 a
5.2 b
5.1 c
76.3 d
0.0 a
5.2 b
5.1 c
76.3 d
0.0 a
18.9 b
19.4 c
90.9 d
0.0 a
10.2 b
10.6 c
66.5 d
52.9 e
43.0 f
0.0 a
17.2 b
17.6 c
73.4 d
0.0 a
22.9 b
23.5 c
79.5 d
0.0 a
6.0 b
6.5 c
65.8 d
0.0 a
14.9 b
15.2 c
73.7 d
0.0 a
20.1 b
20.5 c
76.5 d
    0.0 a
27.0 b
27.4 c
84.8 d
0.0 a
17.8 b
18.3 c
77.1 d
0.0 a
29.9 b
30.5 c
84.3 d
  0.0 a
17.8 b
18.3 c
77.1 d
B1B95 0.0 a
74.0 b
74.2 c
82.7 d
0.0 a
43.0 b
41.1 c
87.6 d
0.0 a
43.0 b
41.1 c
87.6 d
0.0 a
58.2 b
57.8 c
103.2 d
0.0 a
48.0 b
47.6 c
73.1 d
0.0 a
54.3 b
53.8 c
80.4 d
0.0 a
59.7 b
59.2 c
86.1 d
0.0 a
43.9 b
43.3 c
73.3 d
0.0 a
52.9 b
52.1 c
81.5 d
0.0 a
58.0 b
57.6 c
83.9 d
    0.0 a
61.5 b
60.7 c
89.5 d
0.0 a
59.6 b
59.1 c
87.1 d
0.0 a
66.3 b
65.8 c
91.1 d
0.0 a
61.4 b
60.7 c
0.0 a
59.6 b
59.1 c
87.1 d
B3LYP 0.0 a
56.0 b
56.3 c
80.2 d
0.0 a
19.0 b
18.6 c
82.5 d
0.0 a
19.0 b
18.6 c
82.5 d
0.0 a
34.8 b
35.1 c
98.9 d
0.0 a
22.9 b
23.1 c
69.7 d
0.0 a
30.2 b
30.4 c
77.0 d

NC
NC
NC
0.0 a
18.8 b
19.1 c
69.6 d
0.0 a
27.9 b
27.9 c
77.7 d
0.0 a
32.2 b
32.3 c
79.6 d
59.1 f
0.0 a
34.1 b
34.2 c
83.3 d
0.0 a
28.0 b
28.1 c
79.1 d
0.0 a
38.3 b
38.4 c
87.2 d
0.0 a
31.4 b
31.6 c
81.7 d
0.0 a
42.1 b
42.5 c
88.7 d
0.0 a
33.7 b
33.8 c
83.9 d
72.4 e
65.2 f
0.0 a
31.4 b
31.6 c
81.7 d
B3LYPultrafine         0.0 a
22.9 b
23.1 c
69.7 d
  0.0 a
83.9 d
            0.0 a
81.8 d
  0.0 a
33.7 b
33.9 c
83.9 d
 
B3PW91 0.0 a
69.6 b
70.3 c
83.8 d
0.0 a
41.1 b
40.4 c
90.4 d
0.0 a
41.1 b
40.4 c
90.4 d
0.0 a
55.7 b
55.8 c
105.8 d
0.0 a
45.1 b
45.2 c
77.0 d
0.0 a
52.6 b
52.6 c
84.4 d
0.0 a
58.3 b
58.4 c
90.4 d
0.0 a
42.2 b
42.2 c
77.6 d
0.0 a
51.3 b
51.1 c
86.0 d
0.0 a
54.9 b
54.9 c
87.4 d
    0.0 a
59.3 b
59.2 c
93.4 d
0.0 a
55.2 b
55.2 c
90.2 d
0.0 a
62.9 b
63.0 c
94.9 d
  0.0 a
55.2 b
55.2 c
90.2 d
mPW1PW91 0.0 a
75.3 b
75.7 c
85.5 d
0.0 a
47.7 b
46.6 c
93.4 d
0.0 a
47.9 b
46.7 c
93.4 d
0.0 a
62.3 b
62.1 c
109.0 d
0.0 a
50.7 b
50.5 c
78.9 d
0.0 a
58.4 b
58.1 c
86.5 d
0.0 a
64.3 b
64.1 c
92.8 d
0.0 a
47.7 b
47.5 c
79.6 d
0.0 a
56.6 b
56.2 c
87.8 d
0.0 a
60.0 b
59.8 c
88.9 d
    0.0 a
64.6 b
64.2 c
95.3 d
0.0 a
60.5 b
60.3 c
92.1 d
0.0 a
67.8 b
67.6 c
96.5 d
  0.0 a
60.5 b
60.3 c
92.1 d
M06-2X    
NC
NC
  0.0 a
39.9 b
39.4 c
63.2 d
                       
PBEPBE 0.0 a
69.3 b
69.4 c
88.9 d
0.0 a
40.3 b
39.2 c
91.0 d
0.0 a
40.3 b
39.2 c
91.0 d
0.0 a
51.9 b
51.7 c
104.3 d
0.0 a
45.5 b
45.2 c
80.3 d
0.0 a
52.9 b
52.5 c
87.6 d
0.0 a
58.0 b
57.8 c
92.9 d
0.0 a
42.9 b
42.5 c
80.7 d
0.0 a
52.0 b
51.5 c
89.1 d
0.0 a
56.4 b
56.1 c
91.1 d
0.0 a
58.4 b
57.9 c
94.2 d
  0.0 a
61.2 b
60.7 c
97.7 d
0.0 a
56.4 b
55.9 c
93.4 d
0.0 a
64.3 b
64.0 c
98.0 d
  0.0 a
56.4 b
55.9 c
93.4 d
PBEPBEultrafine         0.0 a
45.6 b
45.2 c
80.3 d
                       
PBE1PBE         0.0 a
55.0 b
54.6 c
80.4 d
                       
HSEh1PBE   0.0 a
48.4 b
47.1 c
93.8 d
    0.0 a
51.5 b
51.1 c
78.8 d
  0.0 a
65.3 b
64.9 c
92.8 d
            0.0 a
62.1 b
61.5 c
92.5 d
     
TPSSh         0.0 a
36.1 b
36.0 c
67.8 d
56.6 e
46.7 f
  0.0 a
49.4 b
49.4 c
81.3 d
66.2 e
57.4 f
    0.0 a
44.9 b
44.8 c
77.4 d
65.4 e
56.5 f
      0.0 a
46.3 b
46.1 c
81.3 d
70.1 e
61.6 f
     
wB97X-D     0.0 a
41.2 b
39.1 c
87.5 d
91.1 e
86.2 f
  0.0 a
42.8 b
41.7 c
72.7 d
59.9 e
52.8 f
  0.0 a
55.5 b
54.3 c
86.0 d
69.4 e
63.2 f
  0.0 a
47.4 b
45.9 c
80.8 d
71.6 e
65.3 f
    0.0 a
56.0 b
54.3 c
86.3 d
76.8 e
69.4 f
0.0 a
55.5 b
54.3 c
86.0 d
69.4 e
63.2 f
0.0 a
50.4 b
49.0 c
84.1 d
72.9 e
67.1 f
  0.0 a
51.7 b
50.2 c
85.2 d
73.1 e
67.2 f
 
B97D3   0.0 a
16.9 b
15.1 c
82.4 d
78.2 e
69.9 f
    0.0 a
22.1 b
20.8 c
69.3 d
55.5 e
45.3 f
      0.0 a
28.9 b
27.3 c
78.2 d
67.8 e
58.8 f
            0.0 a
33.2 b
31.7 c
82.7 d
70.2 e
61.7 f
 
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
-78.9 b
-78.2 c
-40.6 d
0.0 a
-40.0 b
-40.4 c
26.0 d
0.0 a
-40.0 b
-40.4 c
26.0 d
0.0 a
-26.9 b
-26.4 c
38.0 d
0.0 a
18.1 b
17.7 c
48.9 d
62.5 e
53.3 f
0.0 a
23.2 b
22.8 c
53.7 d
  0.0 a
21.7 b
20.8 c
52.6 d
66.8 e
58.2 f
0.0 a
27.7 b
26.9 c
57.7 d
0.0 a
40.1 b
38.4 c
66.9 d
  0.0 a
34.8 b
33.6 c
67.7 d
0.0 a
198.2 b
28.5 c
63.2 d
0.0 a
45.2 b
43.4 c
75.5 d
  0.0 a
49.8 b
47.3 c

NC
NC
NC
MP2=FULL         0.0 a
19.3 b
18.8 c
49.4 d
0.0 a
24.3 b
23.9 c
54.1 d
0.0 a
35.2 b
34.8 c
65.3 d
0.0 a
23.5 b
22.5 c
53.1 d
0.0 a
29.6 b
28.8 c
58.3 d
        0.0 a
48.8 b
47.4 c
     
MP3         0.0 a
19.5 b
19.7 c
55.0 d
                       
MP3=FULL         0.0 a
20.4 b
20.6 c
55.2 d
50.5 e
43.9 f
 
NC
NC
NC
                   
B2PLYP         0.0 a
16.2 b
16.2 c
58.7 d
               
NC
NC
NC
     
B2PLYP=FULLultrafine         0.0 a
15.6 b
16.1 c
58.9 d
                       
Configuration interaction CID         0.0 a
13.7 b
14.2 c
46.5 d
                       
CISD         0.0 a
12.0 b
12.4 c
45.6 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
Quadratic configuration interaction QCISD   0.0 a
-33.6 b
-33.6 c
38.9 d
      0.0 a
44.8 d
0.0 a
54.3 d
  0.0 a
45.2 d
               
Coupled Cluster CCD         0.0 a
6.5 b
6.7 c
43.1 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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
31.8 b
34.3 c
88.2 d
0.0 a
0.5 b
3.3 c
36.6 d
0.0 a
27.3 b
28.1 c
87.6 d
0.0 a
-11.8 b
-10.7 c
33.8 d
0.0 a
28.0 b
28.7 c
93.3 d
0.0 a
27.9 b
28.7 c
92.9 d
density functional B1B95 0.0 a
86.1 b
87.6 c
116.2 d
0.0 a
73.0 b
74.4 c
84.9 d
       
B3LYP 0.0 a
52.6 b
54.5 c
106.3 d
0.0 a
36.3 b
38.2 c
74.6 d
0.0 a
49.4 b
49.5 c
109.4 d
0.0 a
26.0 b
26.2 c
73.6 d
0.0 a
53.8 b
53.9 c
115.1 d
0.0 a
53.5 b
53.7 c
114.8 d
Moller Plesset perturbation MP2 0.0 a
-15.2 b
-12.7 c
40.0 d
0.0 a
24.9 b
26.2 c
47.0 d
0.0 a
-9.2 b
-8.9 c
47.1 d
0.0 a
26.3 b
25.5 c
55.1 d
0.0 a
-15.9 b
-16.5 c
46.6 d
0.0 a
-16.4 b
-17.1 c
46.0 d

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
38.7 b
38.1 c
71.2 d
0.0 a
168.9 b
49.3 c
162.7 d
    0.0 a
168.9 b
49.3 c
162.7 d
MP2FC// B3LYP/6-31G*   0.0 a
32.9 b
32.0 c
66.1 d
       
MP2FC// MP2FC/6-31G* 0.0 a
51.5 c
82.5 d
0.0 a
30.4 c
66.1 d
0.0 a
48.1 b
46.1 c
79.0 d
0.0 a
42.5 b
41.1 c
76.3 d
0.0 a
52.7 b
50.1 c
83.7 d
0.0 a
48.1 b
46.1 c
79.0 d
MP4// HF/6-31G*   0.0 a
13.6 b
13.7 c
53.7 d
       
MP4// MP2/6-31G* 0.0 a
27.7 c
64.6 d
         
Coupled Cluster CCSD// HF/6-31G*   0.0 a
14.3 b
14.5 c
55.6 d
0.0 a
23.8 c
    0.0 a
23.8 c
CCSD(T)// HF/6-31G*   0.0 a
17.3 b
17.3 c
60.8 d
0.0 a
28.6 c
    0.0 a
28.6 c
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
67.6 d
    0.0 a
67.6 d
CCSD// MP2FC/6-31G* 0.0 a
31.7 c
69.3 d
  0.0 a
27.8 b
27.0 c
66.9 d
  0.0 a
31.9 b
30.6 c
70.6 d
0.0 a
27.8 b
27.0 c
66.9 d
CCSD(T)// MP2FC/6-31G* 0.0 a
33.8 c
74.3 d
  0.0 a
30.1 b
28.9 c
71.7 d
  0.0 a
34.5 b
32.7 c
75.8 d
0.0 a
30.1 b
28.9 c
71.7 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.