naphthalene+SH+SH C10H8S2

B_23da468730 · SMILES Sc1ccc2ccc(S)cc2c1 · InChIKey INUVVGTZMFIDJF-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)

54 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	75.0	102.0	+27.0
2	87.8	124.2	+36.3
3	116.6	159.4	+42.7
4	151.3	213.3	+61.9
5	153.0	261.2	+108.2
6	260.2	273.0	+12.8
7	268.3	278.1	+9.8
8	272.1	288.0	+15.9
9	327.4	331.3	+3.9
10	388.2	393.3	+5.0
11	416.1	428.3	+12.2
12	430.2	438.1	+7.9
13	479.7	485.4	+5.7
14	564.3	580.1	+15.9
15	618.5	624.5	+6.0
16	627.8	634.5	+6.7
17	639.8	657.0	+17.2
18	668.4	675.6	+7.2
19	766.5	781.6	+15.1
20	786.6	795.0	+8.4
21	792.2	807.8	+15.6
22	845.0	861.7	+16.8
23	853.1	871.8	+18.7
24	897.6	914.3	+16.7
25	903.5	925.7	+22.2
26	941.9	964.2	+22.4
27	952.4	968.0	+15.6
28	953.0	982.6	+29.7
29	965.8	986.6	+20.8
30	968.2	998.5	+30.4
31	1106.6	1123.5	+16.9
32	1117.8	1134.1	+16.3
33	1177.0	1169.8	-7.2
34	1194.1	1180.5	-13.7
35	1234.7	1219.4	-15.3
36	1279.4	1283.7	+4.3
37	1301.5	1309.1	+7.6
38	1372.9	1378.3	+5.5
39	1402.9	1389.9	-13.0
40	1420.5	1426.4	+5.9
41	1459.1	1477.6	+18.5
42	1496.7	1509.2	+12.4
43	1551.3	1578.2	+26.9
44	1612.0	1643.0	+31.0
45	1646.4	1676.4	+30.0
46	1672.7	1722.7	+50.0
47	2690.2	2735.5	+45.4
48	2695.0	2739.6	+44.6
49	3181.5	3225.9	+44.3
50	3182.9	3227.2	+44.3
51	3184.3	3228.1	+43.8
52	3188.5	3232.4	+43.9
53	3202.9	3246.7	+43.8
54	3204.3	3247.5	+43.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-16
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| 5 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-hel1-16, 2026-09-28 14:27:51 → 2026-09-28 15:10:56, 2584 s, peak 3.92 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest