naphthalene+F+SH C10H7FS

B_02eba6e907 · SMILES Fc1cc(S)c2ccccc2c1 · InChIKey LSTNQVQQQLOKAM-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	106.4	120.2	+13.8
2	147.3	159.6	+12.3
3	183.4	210.9	+27.5
4	214.0	221.3	+7.3
5	240.7	289.1	+48.4
6	283.8	307.5	+23.7
7	315.1	327.1	+12.0
8	394.9	400.4	+5.5
9	433.6	444.6	+10.9
10	453.6	458.6	+5.0
11	484.0	489.0	+5.0
12	529.6	538.3	+8.7
13	550.5	557.6	+7.2
14	568.5	583.7	+15.2
15	634.7	650.4	+15.6
16	646.7	651.2	+4.5
17	749.7	757.2	+7.5
18	764.0	774.3	+10.3
19	776.6	791.4	+14.8
20	856.2	868.2	+12.0
21	859.3	876.6	+17.3
22	870.3	888.0	+17.7
23	890.3	907.4	+17.1
24	938.6	955.8	+17.2
25	945.9	977.5	+31.6
26	959.4	988.5	+29.1
27	992.6	1021.3	+28.6
28	1020.2	1029.2	+9.0
29	1063.8	1074.9	+11.2
30	1155.7	1161.4	+5.8
31	1185.8	1169.3	-16.5
32	1201.3	1207.6	+6.3
33	1218.8	1220.7	+1.9
34	1266.0	1259.0	-7.0
35	1299.2	1306.2	+7.0
36	1386.2	1392.9	+6.8
37	1396.5	1400.4	+3.9
38	1421.3	1422.8	+1.5
39	1472.7	1487.2	+14.5
40	1500.0	1519.4	+19.4
41	1559.2	1588.3	+29.1
42	1623.6	1658.8	+35.2
43	1664.2	1690.6	+26.3
44	1680.8	1725.7	+44.9
45	2662.0	2711.1	+49.1
46	3183.4	3226.7	+43.2
47	3194.6	3237.7	+43.1
48	3208.1	3250.9	+42.8
49	3218.3	3260.9	+42.6
50	3223.1	3267.8	+44.7
51	3231.4	3273.8	+42.4

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

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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 17:39:05 → 2026-10-05 18:26:45, 2860 s, peak 3.47 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest