Mode vharm vanharm Experimental (vexp) Experimental (vexp) Vibrational assignment (PED10%)
Ref. [30] Ref. [31]
υ1 3737 3565 3565.7 3570 v [O2-H22]{100}
υ2 3562 3387 3408.5 vasym[NH2]{-98}
υ3 3489 3339 3339.5 vsymm[NH2]{98}
υ4 3096 2944 2973 v [(C8-H16) - (C8-H18)]{89}
υ5 3088 2941 2942 v [(C6-H12) + (C7-H13) - (C7-H14) - (C7-H15)]{-86}
υ12 3017 2866 2889 v [(C7-H13) + (C7-H14) + (C7-H15)- (C8-H17)] {78} + v [(C8-H16) + (C8-H17)+ (C8-H18)]{-10}
υ14 1813 1783 1768.2 1773 v [C3=O1]{85}
υ15 1670 1596 1641.3 1600 β [H19-N9-H20]{-74}
υ16 1516 1465 1473.1 1466 β [(H17-C8-H18) - (H16-C8-H18)+ (H14-C7-H15) - (H13-C7-H14)]{71}
υ23 1405 1362 1363 β [(H17-C8-H18) + (H16-C8-H18)+ (H16-C8-H17)- (H14-C7-H15)- (H13-C7-H15)- (H13-C7-H14)]{-81}
υ33 1144 1109 1123.7 1112 v [(C5-C6) - (C6-C7)+ (C6-C8)]{-12}+v[(C3-C4)+ (C5-C6)-(C4-C5)-(C6-C8)+(C3-O2)-(N9-C4)]{13} + β [(H22-O2-C3) - (H19-N9-C4)]{-10}
υ34 1123 1092 1104.1 v [(C4-C5)+ (C3-O2) - (N9-C4)]{52}
υ38 961 927 924.1 v [(C3-C4)- (C5-C6) + (C6-C7)- (C4-C5) - (N9-C4)]{-41}+ τ [(H14-C7-C6-C5) - (H15-C7-C6-C5)]{12}
υ39 951 914 917.0 β [H19-N9-C4]{-11} + τ [(H19-N9-C4-C5)- (H20-N9-C4-C5)]{14}
υ41 874 857 843.1 v [(C3-C4)- (C5-C6) + (C6-C7)- (C4-C5) - (N9-C4)]{23}+τ[(H19-N9-C4-C5)-(H20-N9-C4-C5)]{11}+τ [(H10-C5-C6-C7) + (H11-C5-C6-C7)]{-19}
υ42 856 829 834.3 v [(C5-C6) + (C6-C8) + (N9-C4)]{36} + τ [(H19-N9-C4-C5)- (H20-N9-C4-C5)]{11}
υ43 817 794 799.6 v [(C3-C4)- (C5-C6) - (C6-C7)- (C6-C8) + (C3-O2) + (N9-C4)]{-62}
υ44 746 722 725.2 v [(C5-C6) + (C6-C8) + (N9-C4)]{13}+ γ [O1-C4-O2-C3]{-49}
υ45 654 648 646.5 β [O1-C3-O2]{56}
υ46 600 589 566.3 τ [H22-O2-C3-C4]{85}