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 323334353637)/√6
33 bring1 (-β3235+2β333436+2β37)/√12
34 bring1 32353634)/ 2
35 bring2 (β38-β39+β40-β41+β42-β43)/√6
36 bring2 (-β3839+2β404142+2β43)/√12
37 bring2 383941–β42)/ 2
38-41 bCH 4445)/√2, (β4647)/√2, (β4849)/√2, (β5051)/√2.
42 bNH 5253)/√2.
43,44 bCN 5455)/√2, (β5657)/√2.
45 bCO 5859)/√2
46 bCOC β 60.
47 CH sb 61626364- β6566)/√6
48 CH ipb (2β636162)/√6
49 CH opb 5960)/√2
50 CH ipr (2β636264)/√6
51 CH opr 6261)/√2
52-55 CH2SCI 6771+ β6872)/2, (β6970+ β7374)/2, (β7576+ β7980)/2, (β7778+ β8182)/2
56-59 CH2WAG (β67-β71+ β6872)/2, (β6973+ β7074)/2, (β7579+ β7680)/2, (β7781+ β7882)/2
60-63 CH2ROCK (β67+β71- β6872)/2, (β6973- β7074)/2, (β7579- β7680)/2, (β8177- β8278)/2
64-67 CH2TWIST (β67-β71- β6872)/2, (β6970- β7374)/2, (β7576+ β8079)/2, (β7778- β8182)/2
68-71 gCH α83, α84, α85, α86.
72 gNH α87.
73,74 gCN α88, α89.
75 gOCO α 90.
76 tring1 9194929593-α96)/√6
77 tring1 (-α9192+2α9395-α96+2α94)/√12
78
3
tring1      919295-α96)/2
79 tring2 971009810199102)/√6
80 tring2      (-α9798+2α100101102+2α99)/√12
81 tring2 9798101102)/2
82 tCOC 103 +α104)/2
83 tOCH3 105106107)/3
84 tpiph 108+ 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.