benzothiophene+ethynyl C10H6S

B_0e2c92bb4c · SMILES C#Cc1cccc2ccsc12 · InChIKey PKUAQDUKODVULU-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)

45 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	108.9	120.6	+11.7
2	118.8	132.1	+13.3
3	202.6	219.3	+16.7
4	214.9	224.8	+10.0
5	333.3	347.6	+14.3
6	388.2	399.3	+11.1
7	421.9	427.2	+5.4
8	471.5	489.8	+18.3
9	504.5	511.9	+7.4
10	542.3	558.7	+16.5
11	563.0	580.7	+17.7
12	573.2	599.9	+26.8
13	589.3	620.6	+31.3
14	631.3	639.2	+7.9
15	639.3	681.6	+42.3
16	685.5	692.7	+7.1
17	705.3	726.0	+20.7
18	754.0	768.2	+14.2
19	769.1	780.5	+11.4
20	814.1	836.7	+22.6
21	836.9	851.1	+14.2
22	898.9	934.4	+35.5
23	913.9	945.8	+31.9
24	970.9	1006.4	+35.4
25	1006.9	1020.6	+13.6
26	1068.5	1081.0	+12.4
27	1121.9	1122.2	+0.3
28	1129.8	1143.9	+14.1
29	1202.3	1205.5	+3.1
30	1251.1	1256.2	+5.0
31	1273.2	1290.1	+16.9
32	1358.7	1325.8	-32.9
33	1385.4	1400.7	+15.3
34	1421.3	1440.4	+19.0
35	1506.9	1527.0	+20.0
36	1564.3	1596.4	+32.0
37	1621.4	1658.5	+37.1
38	1631.8	1670.9	+39.2
39	2224.4	2263.8	+39.4
40	3189.6	3232.6	+42.9
41	3204.2	3247.1	+42.9
42	3218.5	3261.3	+42.8
43	3221.9	3264.3	+42.4
44	3264.3	3306.9	+42.6
45	3495.2	3529.6	+34.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-14
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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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.

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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| 14 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-hel1-14, 2026-09-27 16:08:17 → 2026-09-27 16:40:05, 1907 s, peak 3.24 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest