No (i) Symbola 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 C-Cl r18 19 N-H r19 20-27 CH2 r20,r21, r22, r23, r24, r25, r26, r27. 28 bring1 (β28-β29+β30-β31+β32-β33)/√6 29 bring1 (-β28-β31+2β29-β30-β32+2β33)/√12 30 bring1 (β28-β31+β32-β30)/ 2 31 bring2 (β34-β35+β36-β37+β38-β39)/√6 32 bring2 (-β34-β35+2β36-β37-β38+2β39)/√12 33 bring2 (β34-β35+β37–β38)/ 2 34-37 bCH (β40-β41)/√2, (β42-β43)/√2, (β44-β45)/√2, (β46-β47)/√2. 38 bNH (β48-β49)/√2. 39,40 bCN (β50-β51)/√2, (β52-β53)/√2. 41 bCCl (β54;-β55)/√2 42-45 CH2SCI (β56+β60+ β57+β61)/2, (β58+β59+ β62+β63)/2, (β64+β65+ β68+β69)/2, (β66+β67+ β70+β71)/2 46-49 CH2WAGG (β56-β60+ β57-β61)/2, (β58-β62+ β59-β63)/2, (β64-β68+ β65-β69)/2, (β66-β70+ β67-β71)/2 50-53 CH2ROCK (β56+β60- β57-β61)/2, (β58+β62- β59-β63)/2, (β64+β68- β65-β69)/2, (β70+β66- β71-β67)/2 54-57 CH2TWIST (β56-β60- β57+β61)/2, (β58-β59- β62+β63)/2, (β64-β65+ β69-β68)/2, (β66-β67- β70+β71)/2 58-61 gCH α 72, α73, α74, α75. 62 gNH α 76. 63,64 gCN α 77, α78. 65 gCCL α 79. 66 tring1 (α80-α83+α81-α84+α82-α85)/√6 67 tring1 (-α80-α81+2α82-α84-α85+2α83)/√12 68 tring1      (α80-α81+α84-α85)/2 69 tring2 (α86-α89+α87-α90+α88-α91)/√6 70 tring2      (-α86-α87+2α89-α90-α91+2α88)/√12 71 tring2 (α86-α87+α90-α91)/2 72 tpiph (α92+ α93)/2.

aThese symbols are used for description of the normal modes by PED in table 10. bThe internal coordinates used here are defined in table 6.

Table 8: Definition of local symmetry coordinates and Force constants for CPP.