pyridine+OH+OCH3 C6H7NO2

B_0bdd26dfdb · SMILES COc1cnccc1O · InChIKey XKECCYGTTKNLOC-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)

42 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	72.7	101.9	+29.3
2	178.2	195.8	+17.6
3	218.3	227.3	+9.0
4	242.3	256.3	+14.0
5	311.5	326.6	+15.1
6	340.6	347.3	+6.7
7	455.6	467.4	+11.8
8	497.5	508.2	+10.8
9	503.0	547.4	+44.3
10	546.3	553.1	+6.8
11	598.5	613.3	+14.8
12	608.9	613.9	+5.0
13	736.6	754.6	+18.0
14	790.4	799.9	+9.5
15	843.6	854.0	+10.5
16	863.8	871.0	+7.2
17	903.5	923.1	+19.6
18	962.4	996.4	+34.0
19	1054.7	1069.6	+14.9
20	1089.5	1102.1	+12.6
21	1186.3	1193.2	+6.8
22	1205.2	1212.6	+7.4
23	1210.3	1218.0	+7.7
24	1249.0	1256.2	+7.2
25	1278.4	1271.2	-7.2
26	1326.3	1330.2	+3.8
27	1355.1	1355.3	+0.3
28	1410.9	1420.6	+9.7
29	1470.3	1486.3	+16.0
30	1503.9	1509.3	+5.4
31	1518.5	1526.7	+8.2
32	1534.6	1542.9	+8.3
33	1559.0	1578.6	+19.6
34	1639.9	1675.5	+35.6
35	1664.6	1699.8	+35.2
36	3036.3	3071.3	+35.0
37	3099.5	3146.7	+47.1
38	3163.4	3206.4	+43.1
39	3176.5	3220.2	+43.7
40	3189.4	3235.2	+45.8
41	3222.5	3265.6	+43.1
42	3693.1	3731.2	+38.1

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| 8 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, 2026-09-25 22:47:22 → 2026-09-25 23:06:34, 1151 s, peak 2.52 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest