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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A"
1 2 no CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-132.893926
Energy at 298.15K-132.898065
HF Energy-132.464283
Nuclear repulsion energy64.488941
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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