Table 3.

Root–mean–square vibrational amplitudes and vibrational corrections for 4-nitropyridine-N-oxide calculated from the molecular force field. Interatomic distances and vibrational amplitudes obtained from the GED refinements.^a).

	rh1b	l(GED)c	lcalc(B3LYP)	rh1-ra (B3LYP)
C3–H4	1.092(8)	0.078(3) l1d)	0.075	0.0017
C2–H1	1.094(8)	0.078(3) l1	0.075	0.0016
N2–O2	1.227(3)	0.043(3) l1	0.040	0.0004
N1–O1	1.267(3)	0.045(3) l1	0.042	0.0005
C2–C3	1.378(4)	0.048(3) l1	0.045	0.0003
N1–C3	1.373(4)	0.050(3) l1	0.047	0.0005
C1–C2	1.395(4)	0.049(3) l1	0.046	0.0006
N2–C1	1.460(4)	0.055(3) l1	0.052	0.0008
O2⋯O3	2.171(6)	0.048(4) l2	0.049	0.0034
C3⋯O1	2.295(6)	0.057(4) l2	0.058	0.0020
C1⋯O2	2.304(5)	0.059(4) l2	0.060	0.0022
C3⋯C4	2.362(9)	0.055(4) l2	0.057	0.0046
C1⋯C3	2.386(6)	0.054(4) l2	0.055	0.0029
N1⋯C2	2.404(6)	0.054(4) l2	0.055	0.0035
C2⋯C5	2.417(9)	0.055(4) l2	0.056	0.0049
N2⋯C2	2.472(6)	0.064(4) l2	0.065	0.0040
C2⋯O3	2.731(7)	0.095(3) l3	0.096	−0.0111
C2⋯C4	2.758(7)	0.062(3) l3	0.063	0.0060
N1⋯C1	2.775(8)	0.061(3) l3	0.062	0.0042
C2⋯O1	3.557(8)	0.059(7) l4	0.061	0.0081
C2⋯O2	3.565(7)	0.065(7) l4	0.066	0.0196
C3⋯N2	3.726(9)	0.065(7) l4	0.066	0.0091
C1⋯O1	4.042(10)	0.064(11) l5	0.064	0.0102
C3⋯O3	4.107(9)	0.098(11) l5	0.098	0.0004
N1⋯N2	4.235(11)	0.068(11) l5	0.068	0.0119
C3⋯O2	4.690(10)	0.070(9) l6	0.072	0.0231
N1⋯O2	4.928(11)	0.085(9) l6	0.087	0.0157
N2⋯O1	5.502(13)	0.068(21) l7	0.071	0.0202
O1⋯O2	6.170(13)	0.106(13) l8	0.093	0.0250

^aValues in Å, atom notifications are shown on Fig. 1.

^bUncertainties in r_h1 – distances are σ=(σ_sc²+(2.5σ_LS)²)^1/2 (σ_sc = 0,002r, σ_LS–standard deviation in least–squares refinement).

^cUncertainties for amplitudes are σ = 3σ_LS.

^dGroup number of amplitude.