No (i) Symbol a Definitionb 1-5 C-N r1, r2, r3, r4, r5   6-13 C-C r6, r7, r8, r9, r10, r11, r12, r13. 14-17 C-H r14, r15, r16, r17. 18-20 C-H(methyl) r18, r19, r20. 21 N-H r21 22,23 C-O r22, r23. 24-31 C-H2 r24,r25, r26, r27, r28, r29, r30, r31. 32 bring1 (β32-β33+β34-β35+β36-β37)/√6 33 bring1 (-β32-β35+2β33-β34-β36+2β37)/√12 34 bring1 (β32-β35+β36-β34)/ 2 35 bring2 (β38-β39+β40-β41+β42-β43)/√6 36 bring2 (-β38-β39+2β40-β41-β42+2β43)/√12 37 bring2 (β38-β39+β41–β42)/ 2 38-41 bCH (β44-β45)/√2, (β46-β47)/√2, (β48-β49)/√2, (β50-β51)/√2. 42 bNH (β52-β53)/√2. 43,44 bCN (β54-β55)/√2, (β56-β57)/√2. 45 bCO (β58-β59)/√2 46 bCOC β 60. 47 CH sb (β61+β62+β63-β64- β65-β66)/√6 48 CH ipb (2β63-β61-β62)/√6 49 CH opb (β59-β60)/√2 50 CH ipr (2β63-β62-β64)/√6 51 CH opr (β62-β61)/√2 52-55 CH2SCI (β67+β71+ β68+β72)/2, (β69+β70+ β73+β74)/2, (β75+β76+ β79+β80)/2, (β77+β78+ β81+β82)/2 56-59 CH2WAG (β67-β71+ β68-β72)/2, (β69-β73+ β70-β74)/2, (β75-β79+ β76-β80)/2, (β77-β81+ β78-β82)/2 60-63 CH2ROCK (β67+β71- β68-β72)/2, (β69+β73- β70-β74)/2, (β75+β79- β76-β80)/2, (β81+β77- β82-β78)/2 64-67 CH2TWIST (β67-β71- β68+β72)/2, (β69-β70- β73+β74)/2, (β75-β76+ β80-β79)/2, (β77-β78- β81+β82)/2 68-71 gCH α83, α84, α85, α86. 72 gNH α87. 73,74 gCN α88, α89. 75 gOCO α 90. 76 tring1 (α91-α94+α92-α95+α93-α96)/√6 77 tring1 (-α91-α92+2α93-α95-α96+2α94)/√12 78 3 tring1      (α91-α92+α95-α96)/2 79 tring2 (α97-α100+α98-α101+α99-α102)/√6 80 tring2      (-α97-α98+2α100-α101-α102+2α99)/√12 81 tring2 (α97-α98+α101-α102)/2 82 tCOC (α103 +α104)/2 83 tOCH3 (α105+α106+α107)/3 84 tpiph (α108+ α109)/2.

aThese symbols are used for description of the normal modes by PED in table 9. bThe internal coordinates used here are defined in table 5.

Table 7: Definition of local symmetry coordinates and Force constants for MPP.