Table 2. The B3LYP-optimized and the X-ray structural parameters (Å, °) for (I).

	B3LYP	X-ray	1H-indazolea
N1—N2	1.357	1.358 (8)	1.349
N1—C7	1.328	1.323 (9)	1.337
N2—C1	1.365	1.363 (10)	1.367
C1—C2	1.394	1.378 (11)	1.406
C1—C6	1.417	1.404 (10)	1.422
C2—C3	1.328	1.368 (9)	1.389
C3—C4	1.408	1.410 (11)	1.419
C4—C5	1.380	1.370 (10)	1.388
C5—C6	1.405	1.420 (10)	1.412
C6—C7	1.439	1.438 (10)	1.424
C7—N1—N2	107.1	106.8 (7)	105.5

Note: (a) MP2(fc)/6–311G** calculated values (Hathaway et al., 1998 ▸).