pyridine+OH+CHO C6H5NO2

B_202805b415 · SMILES O=Cc1ccnc(O)c1 · InChIKey IDDXMCNSHNXTRS-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)

36 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	116.6	149.1	+32.4
2	188.6	199.8	+11.2
3	193.1	215.3	+22.2
4	246.0	267.5	+21.5
5	416.8	424.2	+7.4
6	420.6	462.0	+41.4
7	462.1	482.6	+20.4
8	472.6	486.3	+13.7
9	578.4	583.4	+5.0
10	596.1	613.1	+17.0
11	658.6	664.8	+6.2
12	746.0	764.9	+18.9
13	802.4	811.2	+8.9
14	832.5	853.6	+21.1
15	880.1	894.6	+14.5
16	978.5	1000.1	+21.6
17	986.6	1000.8	+14.2
18	1020.3	1028.5	+8.2
19	1030.8	1053.7	+22.9
20	1125.9	1132.5	+6.6
21	1175.9	1188.4	+12.5
22	1221.7	1235.9	+14.2
23	1318.4	1307.5	-10.9
24	1338.4	1330.4	-8.0
25	1380.6	1389.1	+8.5
26	1434.5	1446.6	+12.1
27	1467.0	1488.4	+21.4
28	1540.6	1560.8	+20.2
29	1636.0	1672.4	+36.4
30	1651.0	1692.6	+41.7
31	1806.6	1841.9	+35.3
32	2932.5	2982.3	+49.8
33	3180.1	3223.0	+42.8
34	3202.8	3247.8	+44.9
35	3208.6	3251.5	+42.9
36	3753.3	3791.3	+37.9

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| 3 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-hel1-14, 2026-09-28 11:30:32 → 2026-09-28 11:44:24, 831 s, peak 2.27 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest