Back to IRC Reaction, DRC Reaction
| ===> | The transition state of a reaction is characterized by all derivatives being zero and exactly one imaginary vibrational frequency. |
Data set used by MOPAC:
TS Cyclobutene -> butadiene C 0.00000000 +1 0.0000000 +1 0.0000000 +1 -0.2711 C 2.09542702 +1 0.0000000 +1 0.0000000 +1 -0.2711 C 1.41235903 +1 74.6911459 +1 0.0000000 +1 2 1 0 -0.1643 C 1.39536653 +1 102.9147444 +1 14.9750623 +1 3 2 1 -0.1645 H 1.07961066 +1 121.5806832 +1 141.5488537 +1 1 4 3 0.1329 H 1.08188876 +1 122.7322763 +1 -58.8561305 +1 1 4 3 0.1527 H 1.07962359 +1 121.5787713 +1 141.5886061 +1 2 3 4 0.1329 H 1.08192201 +1 122.7666089 +1 -58.7492900 +1 2 3 4 0.1527 H 1.07183872 +1 129.4772894 +1 150.2423278 +1 3 4 1 0.1498 H 1.07184180 +1 129.4782103 +1 150.2141939 +1 4 3 2 0.1498