pyridine+COOH+ethynyl C8H5NO2

B_146d1f79b0 · SMILES C#Cc1ccncc1C(=O)O · InChIKey WHCYLUDLPTXHRM-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	27.3	80.6	+53.4
2	115.6	136.7	+21.1
3	145.8	169.9	+24.0
4	180.6	200.4	+19.8
5	223.1	242.7	+19.6
6	365.3	370.6	+5.3
7	369.4	388.3	+18.9
8	404.6	423.3	+18.7
9	421.7	430.5	+8.8
10	529.4	536.0	+6.6
11	574.2	585.9	+11.6
12	589.1	601.7	+12.6
13	610.0	648.6	+38.6
14	619.7	672.2	+52.5
15	636.5	683.5	+47.0
16	669.2	706.7	+37.5
17	737.6	757.3	+19.6
18	751.6	758.9	+7.3
19	801.7	819.1	+17.3
20	835.5	844.2	+8.8
21	865.0	876.3	+11.3
22	967.6	988.5	+20.9
23	1000.4	1027.2	+26.8
24	1074.4	1087.5	+13.1
25	1119.6	1133.0	+13.3
26	1208.9	1213.5	+4.6
27	1211.1	1229.9	+18.9
28	1253.0	1263.3	+10.3
29	1292.2	1277.5	-14.7
30	1330.3	1331.7	+1.4
31	1392.2	1416.4	+24.2
32	1450.8	1462.8	+12.0
33	1526.9	1548.0	+21.1
34	1588.5	1628.5	+40.0
35	1635.1	1676.1	+41.0
36	1829.0	1865.3	+36.3
37	2219.0	2259.2	+40.2
38	3181.3	3224.3	+43.0
39	3219.6	3263.9	+44.3
40	3227.1	3269.1	+42.0
41	3494.4	3528.2	+33.7
42	3699.4	3739.2	+39.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 9 cm⁻¹; wb97x max |Δω| 13 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, 2026-09-26 16:32:32 → 2026-09-26 16:56:50, 1458 s, peak 2.95 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest