The results of ab initio calculations and rate equation modeling of the early stages of oxide precipitation are compared with the results of highly sensitive FTIR spectrometry of oxygen and vacancy oxygen containing complexes in silicon after RTA treatment. The ab initio calculations have shown that the binding energy of interstitial oxygen in VO n is higher than in O n for n d 6. For higher n, the energy gain is comparable. The point defect species O 1 , O 2 , O 3 , and VO 4 were detected by highly sensitive FTIR in high oxygen Czochralski silicon wafers after RTA at 1250 °C. The concentrations obtained from the ab initio modeling approach for I, V, O n with n = (1-4) and VO n with n = (1-8) without fitting parameters are in good agreement with the experimental data for O 1 , O 2 , O 3 , and VO 4 as determined by highly sensitive FTIR.