One of the targets of constructing full-dimension PES is to study the intra-and intermolecular coupling. The band origin shifts of intramolecular vibrational bands are thus interesting. Here, we calculated the band origin shifts associated with two stretching excited states (1,0,0) and (0,0,1). The banding excited state was not included in our calculation due to its insignificant coupling. Table shows the results for both para-and ortho-H 2 O. The double-precision FI-NN is much more accurate than those single-precision models, achieving an order of magnitude better RMSE than single-precision FI-NN. Its accuracy in all our ro-vibrational calculations illustrates the reliability of our sampling procedures. The singleprecision MLRNet is better than single-precision FI-NN in the band origin shift calculation, although it is worse in the intermolecular ro-vibrational calculation. This can be attributed to the different prediction errors of these single-precision models in different regions, as their uncertainty is still higher than 1.0 cm -1 . Table