benzene+OCH3+SH+ C7H8OS

P3c_10bab624bc · SMILES COc1ccccc1S · InChIKey DSCJETUEDFKYGN-UHFFFAOYSA-N

Cheap level done

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	107.3	117.5	+10.1
2	133.6	160.9	+27.4
3	198.3	210.9	+12.6
4	207.3	251.3	+44.1
5	264.9	288.1	+23.2
6	288.6	302.1	+13.6
7	357.4	388.1	+30.8
8	391.8	412.3	+20.5
9	452.3	461.3	+9.1
10	475.0	480.8	+5.8
11	492.8	504.2	+11.4
12	581.5	589.0	+7.5
13	699.6	708.0	+8.4
14	724.5	734.3	+9.8
15	776.6	785.2	+8.5
16	802.7	808.9	+6.2
17	865.9	869.3	+3.4
18	931.2	968.9	+37.7
19	979.1	1003.4	+24.3
20	1004.6	1024.1	+19.6
21	1014.6	1043.9	+29.4
22	1041.1	1053.5	+12.5
23	1118.1	1139.3	+21.2
24	1167.9	1182.2	+14.3
25	1187.2	1193.2	+5.9
26	1211.9	1219.7	+7.8
27	1215.5	1221.3	+5.8
28	1276.1	1284.6	+8.5
29	1363.0	1366.0	+3.0
30	1373.2	1387.1	+13.9
31	1463.7	1471.1	+7.5
32	1487.6	1499.4	+11.8
33	1515.3	1527.2	+11.9
34	1518.3	1531.9	+13.6
35	1534.4	1547.9	+13.4
36	1575.5	1600.0	+24.5
37	1614.2	1637.6	+23.4
38	2692.4	2734.0	+41.7
39	3081.6	3113.9	+32.3
40	3169.4	3213.5	+44.1
41	3215.7	3256.5	+40.9
42	3218.8	3259.3	+40.5
43	3225.5	3265.4	+39.9
44	3239.3	3278.8	+39.5
45	3250.7	3292.2	+41.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-09, ubuntu-32gb-hel1-2
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.

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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-09 15:22:46 → 2026-10-09 16:14:09, 3083 s, peak 2.4 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest