naphthalene+OCH3+SH C11H10OS

B_1f0e320950 · SMILES COc1ccc2cccc(S)c2c1 · InChIKey SCDGYMNBDLBAAR-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

cheap input (B3LYP) bands

How to read this

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1316 cm⁻¹ (7.6 µm), 298 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 — 2026-09-28, 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	66.3	3.23	84.7	+18.3
2	94.8	1.02	111.4	+16.6
3	157.4	0.26	167.4	+9.9
4	163.2	0.80	176.1	+12.9
5	197.1	2.99	213.3	+16.2
6	223.3	18.33	260.0	+36.8
7	253.6	1.58	274.8	+21.2
8	259.8	1.79	326.9	+67.1
9	328.6	1.95	348.0	+19.4
10	355.7	0.51	359.5	+3.8
11	403.2	1.68	412.3	+9.1
12	430.3	1.07	442.1	+11.8
13	444.9	1.53	451.8	+6.8
14	525.0	1.77	531.6	+6.5
15	530.4	0.93	537.9	+7.5
16	551.3	1.47	563.8	+12.5
17	565.1	9.67	572.2	+7.1
18	663.7	0.37	679.0	+15.3
19	686.2	6.73	693.1	+7.0
20	716.3	8.47	721.7	+5.4
21	757.9	12.85	770.6	+12.7
22	786.0	0.85	800.3	+14.3
23	835.7	45.55	850.0	+14.3
24	839.3	9.54	851.9	+12.6
25	887.5	20.24	899.8	+12.3
26	901.9	1.84	912.4	+10.5
27	914.0	1.80	935.3	+21.2
28	940.6	7.28	974.2	+33.6
29	950.5	1.29	982.5	+32.0
30	974.1	1.10	1009.0	+34.9
31	1000.6	8.70	1016.2	+15.6
32	1082.8	53.69	1096.0	+13.2
33	1096.7	18.78	1108.8	+12.1
34	1172.9	14.97	1170.4	-2.5
35	1183.6	0.71	1186.6	+3.0
36	1190.2	5.73	1188.8	-1.4
37	1201.9	51.32	1212.5	+10.6
38	1219.6	4.21	1220.8	+1.2
39	1254.3	3.14	1255.0	+0.7
40	1276.6	79.00	1286.1	+9.5
41	1316.3	298.41	1328.0	+11.7
42	1363.8	3.40	1357.1	-6.7
43	1407.3	1.11	1414.3	+6.9
44	1418.8	7.20	1417.8	-1.0
45	1483.0	34.77	1493.8	+10.8
46	1487.9	9.15	1507.2	+19.3
47	1509.9	0.73	1521.7	+11.8
48	1522.9	5.40	1533.2	+10.3
49	1534.5	45.59	1542.3	+7.8
50	1565.0	89.02	1591.5	+26.5
51	1612.0	1.10	1647.3	+35.2
52	1653.6	32.38	1681.2	+27.7
53	1682.7	127.32	1726.0	+43.3
54	2650.8	20.90	2701.3	+50.5
55	3026.0	70.92	3062.1	+36.2
56	3085.5	43.65	3133.5	+48.0
57	3157.6	26.72	3200.7	+43.1
58	3180.9	0.15	3225.2	+44.3
59	3185.1	14.12	3228.5	+43.4
60	3199.7	18.17	3243.0	+43.3
61	3213.5	17.57	3256.8	+43.2
62	3228.4	13.48	3273.2	+44.8
63	3234.5	1.84	3279.9	+45.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-28 14:46:13 → 2026-09-28 15:45:24, 3550 s, peak 4.48 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