pyridine+F+NO2 C5H3FN2O2

B_00580f71bc · SMILES O=[N+]([O-])c1ccnc(F)c1 · InChIKey BOGKTBKWDIUAGK-UHFFFAOYSA-N

Cheap level done analytic check agrees

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

33 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	52.0	116.3	+64.3
2	165.9	186.2	+20.3
3	218.2	235.9	+17.7
4	229.0	241.4	+12.4
5	376.1	384.5	+8.3
6	425.7	435.8	+10.1
7	452.2	468.5	+16.3
8	550.2	557.6	+7.4
9	564.7	576.6	+11.9
10	571.0	585.1	+14.1
11	698.0	706.4	+8.4
12	728.4	748.6	+20.3
13	756.7	775.6	+18.9
14	836.0	849.0	+12.9
15	868.9	879.1	+10.3
16	899.6	923.3	+23.7
17	960.0	973.7	+13.7
18	988.2	1015.2	+27.0
19	1011.6	1022.6	+11.0
20	1102.3	1113.3	+11.0
21	1128.2	1132.7	+4.5
22	1282.3	1281.0	-1.2
23	1331.3	1298.4	-32.9
24	1339.7	1346.2	+6.6
25	1403.8	1446.8	+43.1
26	1449.7	1471.2	+21.5
27	1518.5	1536.7	+18.2
28	1634.3	1665.0	+30.7
29	1638.7	1678.8	+40.0
30	1679.4	1713.1	+33.7
31	3203.8	3245.7	+41.9
32	3267.0	3308.6	+41.6
33	3272.2	3314.3	+42.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-25 09:52:19 → 2026-09-25 10:06:20, 840 s, peak 2.31 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest