pyridine+CHO+SH C6H5NOS

B_0e6e44fe19 · SMILES O=Cc1ccc(S)nc1 · InChIKey VQJKEBHZBXUQBT-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	86.1	102.3	+16.2
2	166.1	186.6	+20.4
3	175.6	186.9	+11.3
4	282.6	303.7	+21.1
5	291.6	309.3	+17.7
6	308.4	349.3	+40.8
7	371.2	378.6	+7.4
8	419.8	432.2	+12.4
9	498.6	512.8	+14.2
10	539.7	547.5	+7.8
11	642.3	647.8	+5.5
12	720.4	730.0	+9.5
13	754.1	774.1	+20.0
14	839.3	858.2	+18.9
15	855.4	868.8	+13.4
16	918.6	950.6	+32.0
17	971.7	992.5	+20.7
18	988.1	1012.3	+24.2
19	1034.1	1047.8	+13.8
20	1036.6	1051.0	+14.4
21	1138.7	1158.9	+20.1
22	1178.1	1184.8	+6.6
23	1239.8	1258.7	+18.9
24	1309.4	1271.5	-38.0
25	1324.5	1327.3	+2.8
26	1412.7	1427.1	+14.4
27	1452.2	1459.9	+7.7
28	1504.7	1525.6	+20.9
29	1601.9	1637.4	+35.5
30	1643.5	1685.2	+41.7
31	1799.2	1832.3	+33.1
32	2703.9	2747.3	+43.4
33	2906.1	2956.9	+50.8
34	3184.7	3227.7	+43.0
35	3204.2	3246.9	+42.7
36	3216.3	3259.9	+43.6

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| 1 cm⁻¹; wb97x max |Δω| 8 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 16:00:56 → 2026-09-26 16:16:01, 905 s, peak 2.29 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest