pyridine+CHO+CONH2 C7H6N2O2

B_08cf5b5c19 · SMILES NC(=O)c1cccc(C=O)n1 · InChIKey NBFLHJLCQUACQR-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	67.4	96.3	+28.9
2	109.6	139.9	+30.3
3	152.8	166.0	+13.2
4	172.2	193.2	+21.0
5	239.6	257.8	+18.2
6	262.4	276.5	+14.1
7	276.3	325.4	+49.1
8	364.5	371.7	+7.2
9	415.9	425.9	+10.0
10	440.7	454.6	+13.9
11	503.2	521.3	+18.1
12	537.4	545.6	+8.2
13	616.8	626.5	+9.7
14	638.5	653.7	+15.3
15	664.8	670.6	+5.8
16	731.8	748.1	+16.3
17	765.5	774.9	+9.4
18	778.4	793.7	+15.4
19	853.1	868.6	+15.5
20	908.4	922.6	+14.2
21	971.2	993.9	+22.7
22	1018.6	1029.2	+10.6
23	1025.8	1050.5	+24.7
24	1034.8	1056.3	+21.6
25	1095.5	1108.1	+12.5
26	1113.9	1126.7	+12.7
27	1179.5	1173.0	-6.5
28	1195.0	1208.1	+13.2
29	1260.4	1266.0	+5.6
30	1347.8	1324.8	-23.0
31	1390.5	1401.2	+10.7
32	1402.5	1423.3	+20.9
33	1472.2	1494.0	+21.8
34	1496.5	1519.1	+22.7
35	1616.4	1638.1	+21.7
36	1624.6	1665.1	+40.4
37	1639.2	1677.3	+38.1
38	1799.7	1829.5	+29.7
39	1811.3	1844.9	+33.6
40	2958.2	3007.7	+49.5
41	3205.2	3247.1	+41.9
42	3232.5	3274.8	+42.3
43	3244.5	3286.9	+42.3
44	3592.9	3640.4	+47.5
45	3726.8	3774.1	+47.2

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| 6 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 14:54:57 → 2026-09-27 15:20:18, 1520 s, peak 2.99 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest