pyridine+SH+SH C5H5NS2

B_1e9ccb2ea3 · SMILES Sc1cncc(S)c1 · InChIKey UIVPQCZZDVPHOJ-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

33 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	87.1	178.3	+91.2
2	125.1	194.3	+69.2
3	166.2	211.5	+45.3
4	182.8	242.5	+59.6
5	197.1	275.7	+78.6
6	334.8	349.9	+15.1
7	387.6	395.2	+7.6
8	442.4	448.6	+6.2
9	450.5	463.4	+12.9
10	529.0	547.3	+18.4
11	662.0	671.1	+9.1
12	711.9	729.5	+17.6
13	815.3	834.0	+18.7
14	868.2	896.7	+28.5
15	904.5	933.1	+28.5
16	931.8	970.3	+38.5
17	938.9	970.7	+31.8
18	948.9	979.1	+30.3
19	1029.0	1039.6	+10.6
20	1134.4	1160.4	+26.0
21	1149.8	1164.0	+14.2
22	1226.2	1235.2	+8.9
23	1288.3	1242.9	-45.4
24	1367.0	1369.9	+2.9
25	1470.0	1486.0	+16.1
26	1473.1	1487.7	+14.7
27	1594.0	1634.7	+40.7
28	1616.0	1660.6	+44.6
29	2693.5	2738.6	+45.1
30	2694.8	2739.5	+44.7
31	3171.6	3216.4	+44.8
32	3180.2	3224.5	+44.3
33	3193.6	3237.8	+44.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 37 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, 2026-09-28 07:45:30 → 2026-09-28 07:58:12, 762 s, peak 2.04 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest