Tautomer energy comparison
using model chemistry: MP2FC/cc-pVTZ
| formula |
sketch |
Energy (kJ mol-1) |
Name |
difference |
| A |
B |
calculated |
experiment |
A |
B |
| C3H4 |
 |
 |
19 |
7 |
allene |
propyne |
12 |
| C4H6 |
 |
 |
50 |
51 |
1,2-Butadiene |
1,3-Butadiene |
-1 |
| C4H6 |
|
 |
9 |
-3 |
1,2-Butadiene |
1-Butyne |
13 |
| C4H6 |
|
 |
31 |
17 |
1,2-Butadiene |
2-Butyne |
14 |
| C4H6 |
 |
|
43 |
49 |
Cyclobutene |
1,3-Butadiene |
-6 |
| C4H6 |
 |
|
66 |
82 |
1-Methylcyclopropene |
1,2-Butadiene |
-17 |
| C4H6 |
 |
|
-41 |
-42 |
Methylenecyclopropane |
1-Methylcyclopropene |
0 |
| C3H6O |
 |
 |
114 |
110 |
Oxetane |
Propanal |
3 |
| C4H8 |
 |
 |
21 |
33 |
cyclobutane |
1-Butene |
-12 |
| C4H6S |
 |
 |
3 |
-4 |
Thiophene, 2,5-dihydro- |
Thiophene, 2,3-dihydro- |
7 |
