The observed frequencies were analyzed by the XIAM program, yielding an internal rotation barrier of 702.8(28) cm-1, which reasonably agrees with a theoretical value of 680 cm-1 determined with CCSD(T)/cc-pVTZ.
XIAM
The observed frequencies were analyzed by the XIAM program, yielding an internal rotation barrier of 702.8(28) cm-1, which reasonably agrees with a theoretical value of 680 cm-1 determined with CCSD(T)/cc-pVTZ.
CCSD(T)/cc-pVTZ