Table 2. Comparison of selected geometric data (A,°) from calculated and X-ray data.

	X-ray	DFT	GFN2-xTB
Oxime moiety
C8=N5	1.278 (4)	1.285	1.273
N5—O2	1.382 (3)	1.394	1.389
C8—N5—O2	111.4 (2)	112.1	116.0
Hydrazide moiety
C7=O1	1.229 (4)	1.218	1.208
C7—N4	1.332 (4)	1.382	1.368
N3—N4	1.370 (3)	1.351	1.336
O1—C7—N4	124.1 (3)	124.6	124.7
Other
C5=N3	1.278 (4)	1.292	1.279
O1—C7—C8—N5	165.1 (3)	179.9	179.0