Tautomer energy comparison
using model chemistry: B3LYP/aug-cc-pVTZ
| formula |
sketch |
Energy (kJ mol-1) |
Name |
difference |
| A |
B |
calculated |
experiment |
A |
B |
| C3H4 |
 |
 |
-9 |
7 |
allene |
propyne |
-16 |
| C4H6 |
 |
 |
43 |
51 |
1,2-Butadiene |
1,3-Butadiene |
-8 |
| C4H6 |
|
 |
-21 |
-3 |
1,2-Butadiene |
1-Butyne |
-17 |
| C4H6 |
|
 |
8 |
17 |
1,2-Butadiene |
2-Butyne |
-9 |
| C4H6 |
 |
|
68 |
49 |
Cyclobutene |
1,3-Butadiene |
18 |
| C4H6 |
 |
|
91 |
82 |
1-Methylcyclopropene |
1,2-Butadiene |
9 |
| C4H6 |
 |
|
-49 |
-42 |
Methylenecyclopropane |
1-Methylcyclopropene |
-7 |
| C3H6O |
 |
 |
117 |
110 |
Oxetane |
Propanal |
7 |
| C4H8 |
 |
 |
41 |
33 |
cyclobutane |
1-Butene |
9 |
