benzothiophene C8H6S

A_9d7c66d274 · SMILES c1ccc2sccc2c1 · InChIKey FCEHBMOGCRZNNI-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)

39 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	197.3	206.7	+9.4
2	204.8	221.0	+16.1
3	345.6	352.9	+7.3
4	423.5	434.6	+11.1
5	477.6	495.4	+17.8
6	493.1	498.7	+5.6
7	533.3	538.4	+5.1
8	572.0	583.5	+11.5
9	674.6	680.6	+6.0
10	700.5	720.4	+19.9
11	716.1	724.6	+8.5
12	752.0	766.4	+14.4
13	779.4	799.3	+19.8
14	801.4	816.9	+15.5
15	868.3	888.8	+20.5
16	879.7	891.0	+11.3
17	900.1	935.3	+35.2
18	940.8	973.1	+32.3
19	981.1	1012.4	+31.3
20	1050.3	1060.2	+10.0
21	1070.4	1083.0	+12.6
22	1119.2	1128.4	+9.2
23	1161.9	1166.2	+4.3
24	1192.6	1191.0	-1.6
25	1239.4	1248.4	+8.9
26	1293.1	1298.8	+5.8
27	1360.6	1336.8	-23.8
28	1387.6	1396.6	+9.0
29	1472.3	1486.2	+13.9
30	1505.3	1522.0	+16.7
31	1565.4	1592.9	+27.4
32	1620.1	1653.5	+33.5
33	1653.2	1693.7	+40.6
34	3183.5	3226.6	+43.1
35	3191.9	3235.0	+43.2
36	3202.1	3245.1	+43.0
37	3211.9	3254.7	+42.8
38	3220.4	3262.8	+42.4
39	3265.0	3307.6	+42.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-18, ubuntu-32gb-hel1-2
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| 3 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 22:35:39 → 2026-09-18 22:52:42, 1023 s, peak 2.45 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest