pyridine+OH+ethynyl C7H5NO

B_0bbc6f1d9c · SMILES C#Cc1ccc(O)nc1 · InChIKey LTZKNJCKOOCPBG-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	105.4	118.9	+13.5
2	147.6	167.6	+20.0
3	252.3	270.9	+18.6
4	406.4	419.4	+13.1
5	418.4	431.6	+13.2
6	445.4	448.9	+3.5
7	474.9	492.4	+17.5
8	527.4	549.5	+22.1
9	536.7	567.7	+31.0
10	552.4	619.0	+66.6
11	594.9	623.0	+28.0
12	638.3	666.3	+27.9
13	664.0	689.4	+25.3
14	732.6	736.2	+3.6
15	760.9	784.5	+23.6
16	848.5	870.1	+21.6
17	880.5	891.3	+10.8
18	949.1	969.4	+20.3
19	981.7	1011.2	+29.5
20	1038.3	1048.0	+9.7
21	1151.3	1156.8	+5.5
22	1202.2	1211.7	+9.4
23	1242.5	1265.5	+23.0
24	1320.3	1295.6	-24.8
25	1349.5	1360.3	+10.8
26	1377.2	1380.2	+3.0
27	1444.8	1466.9	+22.1
28	1538.1	1557.6	+19.5
29	1631.0	1666.3	+35.3
30	1663.1	1701.6	+38.5
31	2225.9	2267.5	+41.7
32	3194.2	3237.5	+43.3
33	3212.9	3255.1	+42.2
34	3234.3	3277.4	+43.1
35	3494.7	3530.7	+36.0
36	3694.2	3733.9	+39.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-18
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| 7 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-hel1-18, 2026-09-27 18:40:34 → 2026-09-27 18:53:26, 771 s, peak 2.21 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest