pyridine+CHO+OCH3 C7H7NO2

B_030bfc8836 · SMILES COC(=O)c1cccnc1 · InChIKey YNBADRVTZLEFNH-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)

45 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	56.0	77.3	+21.3
2	109.0	138.9	+29.9
3	134.4	145.1	+10.7
4	162.0	174.3	+12.3
5	208.6	223.6	+15.1
6	323.3	333.5	+10.2
7	360.8	365.2	+4.5
8	400.4	412.4	+12.0
9	445.6	459.1	+13.5
10	482.4	487.9	+5.4
11	632.5	637.6	+5.1
12	716.7	723.8	+7.1
13	718.6	730.0	+11.5
14	743.9	757.4	+13.5
15	839.9	850.5	+10.6
16	840.5	850.7	+10.2
17	966.2	984.0	+17.7
18	993.8	1015.3	+21.5
19	998.2	1015.4	+17.2
20	1005.8	1031.7	+26.0
21	1043.1	1051.2	+8.1
22	1069.9	1082.2	+12.3
23	1139.1	1148.0	+8.9
24	1161.6	1173.3	+11.7
25	1185.0	1195.6	+10.6
26	1222.2	1228.2	+6.0
27	1236.8	1239.6	+2.8
28	1310.5	1277.5	-33.0
29	1317.6	1344.4	+26.8
30	1369.3	1369.2	-0.2
31	1468.1	1482.5	+14.5
32	1493.6	1503.7	+10.1
33	1512.0	1517.4	+5.4
34	1522.1	1534.4	+12.3
35	1524.7	1537.3	+12.6
36	1627.6	1663.1	+35.4
37	1648.8	1688.6	+39.8
38	1806.7	1841.5	+34.9
39	3076.4	3108.9	+32.5
40	3151.5	3197.1	+45.6
41	3176.0	3219.0	+42.9
42	3183.2	3226.3	+43.1
43	3206.0	3249.1	+43.1
44	3210.1	3252.9	+42.7
45	3233.5	3276.5	+42.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-16
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| 9 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-hel1-16, 2026-09-27 11:12:58 → 2026-09-27 11:35:08, 1330 s, peak 2.74 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest