. Author manuscript; available in PMC: 2016 Dec 15.

Published in final edited form as: Comput Theor Chem. 2015 Dec 15;1074:194–197. doi: 10.1016/j.comptc.2015.10.016

Table 3.

Bond length and angle data for isomers A and G1. All bond lengths are shown in angstroms and compared to similar bonds in reference compounds as indicated. All values are calculated using the cc-pVDZ basis set, and reference values are calculated with PBE1PBE/cc-pVDZ.

		PBE1PBE	B3LYP	B97D	Reference
Isomer	Bond/angle
A	N–N	1.39	1.41	1.41	1.47 (N₂H₄)
	C=N	1.23	1.24	1.24	1.27 (CH₂NH)
G1	N–N	1.40	1.42	1.44	1.47 (N₂H₄)
	C–N	1.36	1.37	1.37	1.45 (CH₃NH₂)
	C≡N	1.16	1.16	1.17	1.16 (HCN)
	sp³ N angles	114.2 114.9 114.9	114.4 114.7 114.7	114.3 113.4 113.4	104.3 (NH₃)