AZINES - EFFECT OF BASIS SET ON CALCULATED VIBRATIONAL FREQUENCIES, INFRARED INTENSITIES AND RAMAN INTENSITIES

The vibrational spectra of six azabenzenes were calculated using the 6-31-G* and 6-31+G* basis sets. The two basis sets gave essentially the same predicted frequencies. A comparison with the available experimental data suggested some changes for the vibrational assignments. Some of the calculated force constants for these compounds were compared and were found to be rather similar for a given type of vibration. The calculated infrared intensities were significantly different for the two basis sets, but neither one reproduced the experimental data quantitatively. © 1990.