pyridine+CN+CHO C7H4N2O

B_091b5a81a8 · SMILES N#Cc1cncc(C=O)c1 · InChIKey RWPAJIVRGSWZAB-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	91.7	124.4	+32.7
2	130.0	149.0	+19.1
3	163.3	185.9	+22.6
4	228.0	244.1	+16.0
5	230.6	245.7	+15.1
6	382.9	404.3	+21.4
7	416.7	423.0	+6.4
8	442.0	454.1	+12.1
9	486.5	491.9	+5.4
10	558.8	575.3	+16.5
11	591.8	606.7	+15.0
12	664.8	671.0	+6.3
13	714.3	724.5	+10.2
14	761.5	770.6	+9.1
15	922.3	940.1	+17.8
16	951.2	964.5	+13.3
17	961.8	983.6	+21.9
18	995.9	1018.0	+22.0
19	1034.8	1049.1	+14.3
20	1041.3	1052.4	+11.1
21	1176.9	1189.4	+12.5
22	1199.8	1212.1	+12.3
23	1281.0	1252.8	-28.3
24	1299.2	1305.2	+6.1
25	1359.9	1360.0	+0.1
26	1426.4	1432.0	+5.5
27	1461.2	1479.8	+18.7
28	1492.5	1508.7	+16.1
29	1609.8	1649.3	+39.5
30	1650.2	1692.3	+42.1
31	1809.3	1843.9	+34.7
32	2354.1	2394.0	+39.9
33	2925.4	2974.8	+49.4
34	3198.5	3240.5	+42.0
35	3202.4	3244.7	+42.2
36	3208.8	3250.9	+42.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 4 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-26 04:42:25 → 2026-09-26 04:57:22, 897 s, peak 2.37 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest