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Table 6 Expermintal and theoretical wavenumber (cm−1) of N-(pyridin-2-yl)hydrazinecarbothioamide

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

Function group Experimental wavenumber (cm−1) Theoretical wavenumber (cm−1)
ν(NH2) 3025, 3046 3155, 3185
ν(NH)7 3241 3589
ν(NH)9 3160 3515
ν(C=N)py 1606 1631
ν(C=C)py 1544 1530
ν(C–N)py 1243 1270
δ(C=N)py 632 650
ν(NH2)wag 761 755
ν(N–N) 1006 971
Thioamide (I) 1474 1475
Thioamide (II) 1337 1330
Thioamide (III) 1143 1175
Thioamide (IV) 893 890
δ(C–S) 701 710