Studies on substituent effects of the methyl( —CH_3) and hydroxyl( —OH) group on hydrazine were performed. For derivatives substituted methyl,the N—N bond length of hydrazine was increased,and charge dengsity was lessened. For derivatives substituted hydroxyl,the N—N bond length of hydrazine was shortened. By NBO( nature bond orbit),the bond order of N—N bond was decreased with the increase of the number of the substituent. The hyperconjugation played a important role in the relative stability of isomers. T...