pyridine+NH2+SH C5H6N2S

B_1bc47ee69d · SMILES Nc1cc(S)ccn1 · InChIKey YRNLUKIUTWBRJP-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	161.2	189.3	+28.1
2	182.3	221.9	+39.6
3	208.3	249.5	+41.2
4	237.4	265.1	+27.8
5	373.9	401.5	+27.6
6	397.9	407.2	+9.4
7	431.4	443.5	+12.1
8	453.4	472.0	+18.6
9	546.4	558.9	+12.4
10	580.1	589.8	+9.7
11	629.2	648.2	+19.0
12	719.6	728.8	+9.2
13	751.9	767.3	+15.4
14	808.5	820.9	+12.5
15	832.8	855.1	+22.4
16	922.6	938.9	+16.2
17	950.8	976.3	+25.5
18	973.8	1008.5	+34.7
19	1002.5	1014.7	+12.2
20	1083.6	1096.4	+12.8
21	1137.2	1151.1	+13.8
22	1165.6	1174.6	+9.0
23	1312.1	1283.0	-29.2
24	1337.1	1334.9	-2.2
25	1362.5	1374.0	+11.5
26	1472.1	1490.4	+18.3
27	1529.7	1547.0	+17.3
28	1607.4	1644.3	+36.9
29	1641.5	1675.2	+33.7
30	1672.8	1697.6	+24.8
31	2690.5	2735.6	+45.1
32	3170.1	3214.0	+43.9
33	3189.0	3235.0	+46.0
34	3217.1	3260.6	+43.5
35	3565.7	3613.3	+47.7
36	3676.7	3725.3	+48.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-27 05:52:49 → 2026-09-27 06:05:54, 785 s, peak 2.21 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest