pyridine+F+CONH2 C6H5FN2O

B_146a56ca06 · SMILES NC(=O)c1ccnc(F)c1 · InChIKey MDEUOQQYVMPZDQ-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	59.0	91.0	+32.1
2	150.5	167.9	+17.5
3	185.0	195.4	+10.4
4	230.9	246.7	+15.8
5	351.7	357.7	+6.0
6	393.7	409.6	+15.9
7	411.6	444.8	+33.2
8	442.8	456.5	+13.7
9	506.2	518.5	+12.3
10	551.3	566.0	+14.7
11	570.7	575.5	+4.9
12	602.3	616.7	+14.4
13	633.4	646.7	+13.3
14	735.6	755.7	+20.1
15	749.8	759.2	+9.5
16	775.9	791.4	+15.5
17	859.6	878.9	+19.3
18	912.3	927.7	+15.4
19	948.0	957.6	+9.6
20	975.9	1004.4	+28.5
21	1011.8	1022.5	+10.7
22	1106.7	1122.5	+15.8
23	1123.8	1134.0	+10.3
24	1148.5	1153.9	+5.4
25	1284.6	1273.9	-10.6
26	1326.8	1302.0	-24.8
27	1335.9	1342.6	+6.7
28	1377.5	1402.0	+24.5
29	1456.0	1477.8	+21.8
30	1526.3	1544.7	+18.4
31	1621.8	1658.5	+36.7
32	1646.5	1666.5	+20.0
33	1660.8	1701.2	+40.4
34	1796.8	1828.2	+31.5
35	3187.6	3230.7	+43.0
36	3218.2	3262.2	+44.0
37	3251.7	3294.4	+42.7
38	3581.4	3629.1	+47.7
39	3700.7	3749.1	+48.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-18
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| 1 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-hel1-18, 2026-09-27 08:54:32 → 2026-09-27 09:12:23, 1070 s, peak 2.5 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest