pyridine+F+OCH3 C6H6FNO

B_1d4e3e6d53 · SMILES COc1cncc(F)c1 · InChIKey LVRXPWCFOHZWOR-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	88.1	107.6	+19.5
2	208.3	223.2	+14.9
3	233.9	242.7	+8.8
4	247.9	259.6	+11.7
5	279.5	288.2	+8.7
6	360.6	365.6	+5.0
7	473.7	478.5	+4.8
8	484.3	497.2	+12.9
9	536.9	540.0	+3.2
10	576.9	583.7	+6.8
11	622.1	638.4	+16.3
12	711.5	725.9	+14.3
13	727.9	736.0	+8.1
14	863.3	885.2	+21.9
15	886.7	904.8	+18.0
16	913.4	941.5	+28.1
17	969.6	981.5	+11.9
18	1031.8	1039.0	+7.2
19	1078.5	1091.8	+13.3
20	1184.4	1188.8	+4.3
21	1189.0	1197.4	+8.4
22	1204.7	1215.2	+10.5
23	1230.2	1226.1	-4.2
24	1298.3	1264.5	-33.8
25	1348.7	1349.8	+1.1
26	1354.4	1365.5	+11.0
27	1486.3	1497.9	+11.5
28	1498.5	1512.3	+13.9
29	1521.7	1527.1	+5.4
30	1524.6	1537.3	+12.8
31	1535.6	1546.7	+11.2
32	1625.2	1662.5	+37.3
33	1661.0	1698.0	+36.9
34	3034.8	3070.1	+35.3
35	3097.8	3145.2	+47.4
36	3165.3	3208.3	+43.0
37	3198.8	3242.0	+43.2
38	3208.3	3253.5	+45.2
39	3238.1	3279.8	+41.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
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| 3 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-hel1-14, 2026-09-28 08:38:46 → 2026-09-28 08:56:30, 1063 s, peak 2.34 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest