pyridine+F+CONH2 C6H5FN2O

B_0ea76361e5 · SMILES NC(=O)c1cc(F)ccn1 · InChIKey MLTFGDXXDPAAAF-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	69.3	94.2	+24.9
2	152.2	171.6	+19.4
3	192.7	204.3	+11.6
4	238.6	256.2	+17.6
5	288.3	347.5	+59.2
6	353.9	362.7	+8.8
7	408.9	415.9	+6.9
8	437.9	454.4	+16.5
9	503.4	508.6	+5.1
10	543.7	549.4	+5.7
11	558.0	576.6	+18.6
12	617.3	628.5	+11.3
13	652.3	670.8	+18.5
14	722.7	740.1	+17.4
15	756.1	763.5	+7.4
16	801.1	815.9	+14.9
17	849.4	867.5	+18.1
18	923.4	944.0	+20.6
19	942.9	953.0	+10.1
20	975.8	1003.0	+27.2
21	1019.9	1030.7	+10.8
22	1094.9	1102.5	+7.7
23	1109.1	1121.0	+11.9
24	1137.4	1144.8	+7.4
25	1288.2	1281.7	-6.5
26	1319.0	1298.3	-20.7
27	1326.8	1330.0	+3.2
28	1378.5	1398.5	+20.0
29	1466.0	1492.9	+26.9
30	1523.0	1542.0	+18.9
31	1613.2	1633.1	+19.9
32	1637.6	1673.5	+35.9
33	1652.0	1692.2	+40.2
34	1800.2	1829.6	+29.4
35	3187.1	3229.9	+42.8
36	3236.8	3278.5	+41.6
37	3255.5	3297.6	+42.1
38	3589.1	3636.6	+47.5
39	3725.2	3772.5	+47.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-21
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| 10 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-hel1-21, 2026-09-26 04:52:14 → 2026-09-26 05:10:35, 1100 s, peak 2.61 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest