pyridine+F+CONH2 C6H5FN2O

B_18f2b7817a · SMILES NC(=O)c1cncc(F)c1 · InChIKey GCDSJMZGWCQCRU-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)

39 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	60.3	93.7	+33.5
2	147.2	166.0	+18.8
3	182.2	193.1	+10.9
4	246.0	260.0	+14.0
5	359.0	364.5	+5.4
6	386.9	395.6	+8.7
7	410.1	434.6	+24.5
8	434.7	464.4	+29.7
9	493.5	506.4	+12.9
10	519.8	532.7	+12.9
11	561.6	569.9	+8.2
12	585.6	606.5	+20.8
13	628.7	639.2	+10.5
14	709.9	722.3	+12.3
15	718.2	728.6	+10.4
16	776.8	792.1	+15.3
17	904.9	924.2	+19.3
18	929.4	948.5	+19.2
19	957.9	968.6	+10.6
20	975.0	996.8	+21.8
21	1042.1	1049.3	+7.2
22	1100.4	1117.4	+17.0
23	1133.9	1144.9	+11.0
24	1193.8	1203.8	+10.0
25	1278.7	1248.8	-29.9
26	1299.0	1291.5	-7.5
27	1346.6	1345.6	-1.0
28	1381.3	1408.2	+26.9
29	1477.4	1498.9	+21.5
30	1492.4	1511.7	+19.3
31	1628.8	1667.6	+38.8
32	1647.4	1668.2	+20.8
33	1656.4	1696.1	+39.7
34	1793.8	1826.3	+32.4
35	3194.9	3237.9	+43.0
36	3219.0	3261.7	+42.7
37	3220.1	3263.4	+43.3
38	3575.3	3623.4	+48.1
39	3693.1	3741.9	+48.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 3 cm⁻¹; wb97x max |Δω| 11 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-28 02:12:31 → 2026-09-28 02:30:30, 1078 s, peak 2.53 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest