TABLE 1.

Bond lengths between the crystal and optimized structures of CIM, CSM, CIC, and CSC.

Bond	CIM		CSM		CIC		CSC
	Crystal	Optimized	Crystal	Optimized	Crystal	Optimized	Crystal	Optimized
C=S	—	—	1.671 Å	1.669 Å	—	—	1.657 Å	1.670 Å
C-N/C=N	1.332	1.333 Å	1.367 Å	1.381 Å	1.329 Å	1.334 Å	1.383 Å	1.380 Å
C-Ha	0.950	1.079 Å	—	—	0.950 Å	1.079 Å	—	—

— does not exist.