B.1.5 Table I — N-Methyl Acetamide Vibrational Analysis

          mode         Experimental   New    Old
     ____________________________________________
     peptide torsion        192        189    162
         N bend             289        281    291
       C in plane           437        444    375
     C out of plane         600        551    312
        Amide IV            628        621    544
     NH out of plane        725        730    390
       C C stretch          883        866    864
       C N stretch         1120       1115   1112
        Amide III          1323       1314   1262
        Amide II           1570       1597   1580
         Amide I           1660       1661   1675
       N H stretch         3200       3193   2969

B.1.6 Table II — n-Butane Dihedral

Adiabatic Potential Energy Surface for the n-Butane Dihedral

     Angle       Experimental            New             Old
     ____________________________________________________________
     180.0           0.0                -0.23           -0.23
     165.0                               0.21            0.00
     150.0                               1.32            0.27
     135.0                               2.49            0.65
     120.0           3.4                 3.04            0.86
     105.0                               2.69            0.87
      90.0                               1.82            0.84
      75.0           0.8                 1.32            1.05
      60.0                               1.67            1.65
      45.0                               2.97            2.61
      30.0                               4.92            3.68
      15.0                               6.73            4.54
       0.0           6.1                 7.43            4.87

B.1.7 Table III — Comparison of Force Constants

                 Term   New Set   Old Set
     ____________________________________
             C O bond    580       600
            C CH bond    405       400
            C NH bond    471       500
           NH CH bond    422       450
            NH H bond    405       350
     
         CH C O angle     85        40
        CH C NH angle     20        25
         NH C O angle     65        50
        C NH CH angle     77.5      60
         C NH H angle     35        30
        CH NH H angle     30        30
       CH CH CH angle     45        30
     
         C NH torsion      8.0       7.0
        CH CH torsion      1.6       0.2
     
           C improper    105        25
           N improper     50        25
     toluene improper    120        25
      phenol improper    150        25