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本文使用基于ａｂｉｎｉｔｏＲＨＦ，ＵＨＦ／ＳＴＯ－３Ｇ法辅以能量梯度方法优化了ＣＩＰＳ．ＣＩＳＰ的基态（Ｓ０）和第一激发参态（Ｔ１）第一激发单态（Ｓ１）的平衡几何构型，及ＣＩＰＳ→ＣＩＳＰ在异构化过程中各势能剖面的过渡态的几何构型．并用ＭＰ４／６－３１Ｇ进行了相关能校正．所得ＣＩＰＳ分子基态（１Ａ）的几何构型计算结果与ＩＲ及Ｒａｍａｎ实验数据吻合．并解释了至今尚未发现ＣＩＰＳ分子的实验事实．预计了ＣＩＳＰ分子在光化反应中有可能被检测到．
In this paper, CIPS is optimized based on energy gradient method based on abinitoRHF and UHF / STO-3G. The equilibrium geometries of the ground state (S0) of the CISP and the first excited singlet (S1) of the first excited reference state (T1), and the geometrical configurations of the transition states of the potential cross sections during the CIPS → CISP isomerization. And with MP4 / 6-31G related to be able to correct. The calculation results of the geometrical configuration of the ground state (1A) of the obtained CIPS molecule are in good agreement with the experimental data of IR and Raman. And explained the experimental fact that no CIPS molecule has been discovered so far. It is expected that CISP molecules may be detected during the photochemical reaction.