pyridine+vinyl+SH C7H7NS

B_12de4903b0 · SMILES C=Cc1ccc(S)nc1 · InChIKey DLQXNPGUPHJHRL-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	51.0	82.4	+31.3
2	119.6	132.3	+12.6
3	182.4	194.4	+12.0
4	255.9	299.8	+43.9
5	294.6	314.3	+19.7
6	302.2	327.8	+25.6
7	360.3	365.9	+5.6
8	415.1	426.9	+11.8
9	479.0	492.6	+13.6
10	505.5	509.2	+3.7
11	635.1	642.5	+7.3
12	656.4	664.3	+7.9
13	677.5	691.2	+13.7
14	768.1	787.2	+19.1
15	823.1	834.6	+11.5
16	850.2	861.6	+11.4
17	912.6	940.9	+28.3
18	922.7	960.6	+37.8
19	951.0	969.9	+18.8
20	979.9	1007.6	+27.7
21	1034.8	1046.5	+11.8
22	1036.6	1054.3	+17.7
23	1060.7	1063.7	+3.0
24	1138.3	1155.6	+17.3
25	1188.3	1197.7	+9.4
26	1249.8	1245.0	-4.8
27	1312.3	1291.4	-20.8
28	1333.4	1337.1	+3.8
29	1358.8	1362.8	+4.0
30	1410.3	1427.2	+16.9
31	1481.2	1488.3	+7.1
32	1519.3	1539.0	+19.7
33	1598.4	1633.5	+35.1
34	1646.5	1688.7	+42.1
35	1712.7	1747.9	+35.2
36	2703.9	2747.8	+43.9
37	3152.7	3196.6	+43.9
38	3164.8	3208.5	+43.7
39	3171.8	3212.4	+40.7
40	3198.3	3242.0	+43.7
41	3214.3	3258.0	+43.7
42	3250.3	3294.7	+44.4

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| 12 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 04:29:36 → 2026-09-27 04:46:47, 1031 s, peak 2.49 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest