pyridine+F+OCH3 C6H6FNO

B_05374d6f0e · SMILES COc1ncccc1F · InChIKey VOXFISDIRIAWCW-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	110.0	132.1	+22.1
2	156.1	183.1	+27.0
3	196.4	218.8	+22.4
4	211.8	221.0	+9.1
5	322.7	334.6	+12.0
6	333.0	339.3	+6.4
7	474.6	485.2	+10.6
8	520.2	524.3	+4.1
9	547.4	553.1	+5.7
10	579.9	592.9	+13.0
11	611.0	615.3	+4.3
12	741.8	765.6	+23.8
13	787.3	797.0	+9.7
14	804.0	817.5	+13.5
15	874.8	880.4	+5.6
16	934.4	951.8	+17.4
17	961.7	992.1	+30.4
18	1054.2	1073.4	+19.2
19	1086.7	1093.7	+7.0
20	1134.1	1140.6	+6.5
21	1184.7	1193.5	+8.8
22	1212.2	1217.2	+4.9
23	1242.5	1245.3	+2.9
24	1307.1	1297.7	-9.3
25	1323.7	1320.2	-3.4
26	1371.4	1371.0	-0.5
27	1472.1	1482.3	+10.2
28	1503.6	1519.5	+15.9
29	1510.2	1520.6	+10.4
30	1526.2	1535.2	+9.0
31	1541.0	1558.6	+17.7
32	1637.0	1676.3	+39.3
33	1662.7	1696.6	+33.9
34	3064.9	3098.3	+33.5
35	3134.6	3181.2	+46.5
36	3173.1	3216.5	+43.4
37	3185.6	3228.6	+43.0
38	3214.4	3256.7	+42.3
39	3227.5	3269.8	+42.3

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| 1 cm⁻¹; wb97x max |Δω| 12 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 12:14:10 → 2026-09-25 12:30:42, 991 s, peak 2.39 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest