pyridine+F+CHO C6H4FNO

B_0717014b9a · SMILES O=Cc1ccncc1F · InChIKey KLKQXQXSZCNWLZ-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	118.1	144.1	+26.0
2	186.4	208.6	+22.2
3	201.8	215.6	+13.9
4	267.7	280.4	+12.7
5	339.9	343.8	+3.9
6	457.5	468.9	+11.5
7	511.7	517.8	+6.1
8	550.6	561.0	+10.4
9	556.4	568.5	+12.1
10	655.0	659.8	+4.8
11	736.5	753.0	+16.4
12	827.5	836.9	+9.4
13	860.1	870.5	+10.4
14	861.3	871.0	+9.7
15	932.9	950.1	+17.2
16	990.5	1013.6	+23.0
17	1031.6	1053.1	+21.5
18	1075.4	1083.6	+8.2
19	1174.0	1185.0	+11.0
20	1231.9	1229.0	-2.9
21	1263.0	1247.8	-15.3
22	1304.6	1295.7	-8.9
23	1334.1	1335.6	+1.6
24	1441.2	1449.6	+8.4
25	1463.3	1478.2	+14.9
26	1523.3	1542.9	+19.6
27	1623.7	1660.9	+37.1
28	1649.4	1692.5	+43.1
29	1799.3	1834.2	+34.9
30	2993.1	3041.9	+48.8
31	3192.7	3235.2	+42.5
32	3196.1	3238.5	+42.4
33	3227.6	3270.7	+43.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, 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| 2 cm⁻¹; wb97x max |Δω| 7 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-hel1-21, 2026-09-25 16:15:19 → 2026-09-25 16:28:08, 769 s, peak 2.28 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest