naphthalene+OCH3+SH C11H10OS

B_4bb8d4d301 · SMILES COc1ccc2ccc(S)cc2c1 · InChIKey ULEDLYNERQHGBR-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1311 cm⁻¹ (7.6 µm), 275 km/mol.

cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.

Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).

Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).

How well is this shape known?

measured on (ΔH network v1.3)	spectrum overlap cheap → corrected	height error cheap → corrected
8 unseen simple aromatics (layer A), DFT stand-in for the higher level	0.28 → 0.98	0.23 → 0.10
31 molecules of unseen scaffolds, DFT stand-in for the higher level	0.37 → 0.97	0.51 → 0.24
against coupled cluster	not measured for this version

Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-29, ubuntu-32gb-hel1-18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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

63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).

The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.

#	B3LYP (cm⁻¹)	height (km/mol)	ωB97X (cm⁻¹)	shift
1	58.6	2.62	72.1	+13.5
2	106.5	0.61	115.3	+8.8
3	132.1	2.66	145.1	+13.0
4	155.2	20.55	167.1	+11.8
5	158.3	0.78	244.4	+86.0
6	239.6	0.05	259.3	+19.7
7	251.8	2.03	282.2	+30.4
8	274.1	0.06	290.0	+15.9
9	310.6	0.84	323.1	+12.5
10	332.8	2.91	337.6	+4.8
11	379.2	0.95	384.8	+5.6
12	426.3	2.76	433.4	+7.1
13	431.0	1.50	442.7	+11.7
14	480.7	8.21	485.7	+5.0
15	553.6	11.65	558.0	+4.4
16	590.1	1.04	607.1	+16.9
17	632.6	4.18	638.6	+6.0
18	647.6	1.16	652.3	+4.7
19	650.3	0.00	664.4	+14.1
20	732.6	17.24	739.6	+6.9
21	758.4	2.67	773.2	+14.8
22	789.2	0.38	797.7	+8.5
23	794.2	0.04	809.9	+15.7
24	836.1	33.54	852.2	+16.1
25	851.3	14.02	868.5	+17.3
26	892.5	32.78	911.8	+19.3
27	922.1	13.59	941.3	+19.3
28	943.3	0.24	971.6	+28.2
29	954.4	32.14	978.4	+24.0
30	962.6	0.44	984.5	+21.9
31	969.9	4.49	995.3	+25.4
32	1081.0	50.69	1098.3	+17.3
33	1112.4	21.00	1129.0	+16.5
34	1173.5	34.72	1168.5	-5.0
35	1183.7	0.70	1179.1	-4.7
36	1192.1	1.47	1184.2	-7.9
37	1208.1	81.25	1210.7	+2.5
38	1218.1	19.25	1213.8	-4.3
39	1270.7	36.84	1274.6	+3.9
40	1297.6	50.72	1305.6	+8.0
41	1310.8	274.92	1317.3	+6.5
42	1375.7	3.75	1383.2	+7.5
43	1404.9	26.25	1390.5	-14.4
44	1422.3	4.69	1430.3	+8.1
45	1474.9	13.56	1494.4	+19.5
46	1496.0	19.88	1501.4	+5.4
47	1511.9	2.72	1523.4	+11.5
48	1522.8	5.23	1529.2	+6.4
49	1535.0	49.02	1540.8	+5.9
50	1565.7	107.46	1591.5	+25.8
51	1615.3	5.38	1647.0	+31.7
52	1655.3	22.06	1685.2	+29.9
53	1684.3	210.81	1730.4	+46.1
54	2692.6	11.83	2737.6	+44.9
55	3025.3	72.39	3061.3	+36.0
56	3084.7	44.55	3132.9	+48.2
57	3156.1	29.27	3199.3	+43.2
58	3180.2	1.47	3224.6	+44.3
59	3182.9	16.59	3227.3	+44.5
60	3184.4	10.79	3228.4	+44.0
61	3202.2	15.38	3245.9	+43.7
62	3204.6	6.26	3248.1	+43.5
63	3228.5	12.72	3273.4	+44.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 20 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-hel1-18, 2026-09-29 18:02:22 → 2026-09-29 19:00:41, 3499 s, peak 4.33 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
Source files: corpus factory · manifest