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将有机分子中的Ｃ和Ｈ、Ｃ和Ｃ、Ｃ和Ｏ、Ｃ和Ｎ间化学键的红外伸缩振动吸收峰位与ＭＮＤＯ法计算的原子对作用能相比较，找到了很好的相关性，并用最小二乘法拟合得到各自的回归线和回归方程，其相关系数均达到０．９７以上。运用二者相关性规律定量地解释了有机分子中Ｃ—Ｈ、Ｃ—Ｃ、Ｃ＝Ｃ、Ｃ≡Ｃ、Ｃ—Ｏ、Ｃ＝Ｏ、Ｃ—Ｎ、Ｃ＝Ｎ、Ｃ≡Ｎ键的伸缩振动吸收峰移动的影响因素，如不饱和性、诱导、中介、共轭、环张力等．
A good correlation was found between the infrared stretching vibration absorption peaks of the C and H, C and C, C and O, C and N chemical bonds in the organic molecule and the atomic energy calculated by the MNDO method, Least Squares fitting to get their regression lines and regression equation, the correlation coefficient of 0.97 or more. The relationship between C-H, C-C, C = C, C≡C, C-O, C = O, C-N, C = N and C≡N bonds in organic molecules Stretching vibration absorption peak moving factors, such as unsaturation, induction, intermediation, conjugation, ring tension and so on.