PURPOSE: To compute NMR chemical shift of an organic compound having various functional groups even with a personal computer.

CONSTITUTION: An NMR chemical shift of all carbon atoms in a mother nuclear structure where a hetero atom (and or) multiple bond is substituted with a single bond is computed by the Lindemann-Adams method. Effect of a functional group at a position of the substituted hetero atom is computed in accordance with the kind of the functional group and the distance between the central atom and the objective atom of each functional group. When this functional group effect is computed in accordance with the kind of the functional group and the distance between the central atom and the objective atom of each functional group, computing amount decreases and it becomes possible even for a personal computer to compute it. Additionally, as the functional group effect is expressed as a parameter of the kind of the functional group and the distance between the central atom and the objective atom of each functional group, difference for each functional group dies not appear positively for computation of the functional group effect, and accordingly, it becomes easy to correct programs.