In chain molecules of 1, 2-PBD, there are two kinds of gauche arrangements, which is the cause of making the spectrum of the secondary carbon in main chain of the polymer split. In such a complex system, the gauche arrangements of the secondary carbon and the tertiary carbon occupy an important position. Hence, the contribution of the tertiary carbon to the chemical shifts of the secondary carbon has a decisive effect on the sequence structure distribution. In comparison the contribution of vinyl groups is much less. The γ values are: γ_1=-6.37～-6.41 ppm represents the effect of the tertiary carbon and γ_2=0.0～-1.56 ppm the contribution of vinyl. The mean square errors are 0.364 and 0.166×10~(-2) ppm~2, respectively in the two cases of considering the effect of vinyl and vice versa. In this paper, we discuss the effects of model chain type, chain length and temperature on the bond probability. Meanwhile, it is pointed out that there exist a few cases, which are not in accord with the usual distrib In chain molecules of 1, 2-PBD, there are two kinds of gauche arrangements, which is the cause of making the spectrum of the secondary carbon in main chain of the polymer split. In such a complex system, the gauche arrangements of the secondary carbon and the tertiary carbon occupy an important position. Therefore, the contribution of the tertiary carbon to the chemical shifts of the secondary carbon has a decisive effect on the sequence structure distribution. respectively: γ_1 = -6.37 ~ -6.41 ppm represents the effect of the tertiary carbon and γ_2 = 0.0 ~ -1.56 ppm the contribution of vinyl. The mean square errors are 0.364 and 0.166 × 10 -2 ppm ~ 2, respectively in the two cases of considering the effect of vinyl and vice versa. In this paper, we discuss the effects of vinyl and vice versa. are not in accord wi th the usual distrib