Table 2.

Unsigned Differences of the Internal Coordinates of Transition State (TS) Structure Compared with Those of the Reactant (R) and Product (P) Structures^a

label	bond or angle	TS vs R	TS vs P	λ
r 1	C4N–H4	0.175	(0.579)
r 2	H4′–C4N	0.004	0.010	0.29
r 3	C3N–C4N	0.033	0.043	0.43
r 4	C5N–C4N	0.032	0.051	0.39
θ 1	H4′–C4N–H4	10.1	(19.8)
θ 2	C3N–C4N–H4	1.1	(8.3)
θ 3	C5N–C4N–H4	3.3	(3.5)
θ 4	H4′–C4N–C3N	5.1	4.9	0.51
θ 5	C3N–C4N–C5N	1.8	4.1	0.31
θ 6	C5N–C4N–H4′	5.3	5.5	0.49
r 5	C6–H4	(0.851)	0.294
r 6	N5–C6	0.049	0.085	0.37
r 7	C7–C6	0.024	0.013	0.65
r 8	C9–C6	0.027	0.014	0.66
θ 7	N5–C6–H4	(12.3)	4.3
θ 8	C7–C6–H4	(21.2)	7.9
θ 9	C9–C6–H4	(0.4)	6.8
θ 10	N5–C6–C7	4.6	5.2	0.47
θ 11	C7–C6–C9	3.7	3.9	0.49
θ 12	C9–C6–N5	4.3	6.2	0.41
θ 13	C4N–H–C6	(3.7)	(8.5)
average bond length differenceb		0.049c	0.073d	0.40
average bond angle differenceb		4.2e	5.8f	0.42
C4N (bond length)g		0.023	0.035	0.40
C4N (bond angle)g		4.1	4.8	0.46
C6 (bond length)h		0.034	0.037	0.48
C6 (bond angle)h		4.2	5.1	0.45

^aBond distances are in Å, and bond angles are in degrees.

^bNumbers in parentheses are not included in these averages for a given column, as explained further in footnotes c–f.

^cAverage over r_i (i = 1–4, 6–8).

^dAverage over r_i (i = 2–4, 5–8).

^eAverage over θ_i (i = 1–6, 10–12).

^fAverage over θ_i (i = 4–6, 7–12).

^gSame as footnote c, d, e,or f, except it only counts bond lengths and angles involving C4N in both R and P. For example, the r₁ bond is broken in P, and thus r₁ is not included in the C4N bond length row.

^hSame as footnote c, d, e, or f, except it only counts bond lengths and angles involving C6 in both R and P.