benzothiophene+OCH3 C9H8OS

B_25e5c7e1e6 · SMILES COc1cccc2ccsc12 · InChIKey RWWDZFRDYYQTFJ-UHFFFAOYSA-N

Cheap level done

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

51 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	80.6	104.5	+23.9
2	151.8	166.6	+14.8
3	180.6	187.9	+7.3
4	202.4	211.2	+8.8
5	235.4	239.3	+3.9
6	293.8	302.8	+9.0
7	329.3	335.2	+5.9
8	429.0	434.6	+5.6
9	465.8	484.4	+18.6
10	500.5	505.2	+4.8
11	536.9	549.6	+12.7
12	559.3	565.3	+6.0
13	621.8	635.6	+13.7
14	644.9	652.5	+7.6
15	692.3	699.7	+7.3
16	700.9	722.9	+22.0
17	747.2	762.5	+15.3
18	771.0	782.0	+11.0
19	799.7	820.8	+21.1
20	839.0	852.4	+13.4
21	863.3	892.3	+29.0
22	899.7	935.6	+35.9
23	954.3	985.0	+30.7
24	987.5	1002.2	+14.7
25	1071.7	1083.1	+11.3
26	1107.2	1115.1	+8.0
27	1129.5	1143.9	+14.4
28	1145.0	1155.1	+10.1
29	1185.2	1189.3	+4.1
30	1209.1	1213.0	+3.9
31	1226.1	1224.7	-1.4
32	1253.1	1259.2	+6.1
33	1310.3	1316.6	+6.3
34	1381.5	1368.7	-12.8
35	1393.0	1402.5	+9.5
36	1444.5	1464.7	+20.2
37	1492.9	1498.6	+5.7
38	1519.8	1525.9	+6.2
39	1519.9	1535.6	+15.7
40	1534.3	1540.4	+6.1
41	1572.3	1598.9	+26.7
42	1626.1	1661.0	+34.9
43	1650.6	1690.9	+40.2
44	3029.7	3065.5	+35.8
45	3090.3	3138.3	+48.0
46	3161.7	3204.8	+43.1
47	3188.2	3231.5	+43.3
48	3205.6	3248.8	+43.3
49	3220.4	3262.9	+42.5
50	3226.5	3271.4	+44.9
51	3262.3	3305.1	+42.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-05, 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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Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-05 17:59:03 → 2026-10-05 18:42:50, 2626 s, peak 3.12 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest