Force constant B3LYP/6-311++G** method B3LYP/6-311++G** method B3LYP/6-311++G** method B3LYP/6-311++G** method B3LYP/6-31G* method B3LYP/6-31G* method
Chloroquine Chloroquine Chloroquine Chloroquine Promethazinea Promethazinea
S(-) S(-) R(+) R(+) S(-) R(+)
Gas PCM Gas PCM HCl HCl
f(νN-H) 6.82 6.69 6.71 6.69 2.47 2.60
f(νN-(CH2-CH3)2 4.46 4.39 4.47 4.34 4.25 4.94
f(νC-N)R 7.02 6.74 7.04 6.75
f(νC-N) 5.47 5.40 5.40 5.55
f(νCH2) 4.60 4.63 4.57 4.62 4.82 4.96
f(νCH3) 4.79 4.79 4.79 4.78 4.85 4.95
f(νC-H)R 5.11 5.14 5.12 5.15 5.11 5.19
f(νC-H) 4.64 4.77 4.69 4.68 4.81 4.78
f(νC=C) 6.16 6.17 6.17 6.18
f(νC-C) 4.00 4.08 3.97 4.07 3.65 3.69
f(δCH2) 0.77 0.77 0.77 0.76 0.79 0.81
f(δCH3) 0.53 0.52 0.53 0.52 0.53 0.57