naphthalene+CONH2+SH C11H9NOS

B_6c3c92c432 · SMILES NC(=O)c1ccc2cccc(S)c2c1 · InChIKey PLXISEQIXXPCDE-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1787 cm⁻¹ (5.6 µm), 222 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 — 2026-09-30, 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	58.3	7.15	85.4	+27.1
2	73.9	1.37	90.4	+16.6
3	128.7	0.90	137.5	+8.8
4	145.7	0.81	159.2	+13.5
5	191.9	0.44	207.5	+15.6
6	207.1	23.94	242.2	+35.1
7	261.1	4.62	277.1	+16.1
8	268.5	3.38	321.0	+52.5
9	318.5	0.42	324.3	+5.8
10	397.0	0.69	406.0	+9.1
11	411.1	3.21	417.9	+6.8
12	426.9	159.72	438.7	+11.8
13	427.6	24.20	450.3	+22.7
14	474.7	27.62	487.2	+12.5
15	526.3	2.66	531.8	+5.5
16	537.2	0.18	545.7	+8.4
17	549.3	1.95	559.1	+9.8
18	564.0	36.19	574.2	+10.2
19	583.7	37.71	592.9	+9.2
20	650.6	12.49	666.6	+15.9
21	686.9	6.58	693.9	+7.0
22	700.3	23.01	709.2	+9.0
23	762.3	5.68	771.4	+9.1
24	770.1	32.27	784.8	+14.7
25	805.3	22.26	820.3	+15.0
26	840.1	3.73	851.4	+11.2
27	854.6	31.75	869.2	+14.6
28	886.1	0.74	896.0	+9.9
29	914.6	1.00	940.8	+26.2
30	942.4	5.81	964.0	+21.5
31	949.8	8.05	972.6	+22.9
32	968.7	0.22	995.6	+26.8
33	984.1	1.00	1012.6	+28.5
34	1003.4	7.73	1019.5	+16.2
35	1095.6	1.33	1100.4	+4.7
36	1108.2	9.96	1122.0	+13.8
37	1139.6	5.17	1155.7	+16.1
38	1182.7	2.27	1172.8	-9.9
39	1190.8	0.27	1191.3	+0.4
40	1232.8	19.93	1232.7	-0.0
41	1250.8	5.99	1253.0	+2.2
42	1289.8	27.46	1297.1	+7.4
43	1362.0	121.73	1357.9	-4.0
44	1372.5	182.52	1395.3	+22.8
45	1406.9	8.45	1410.7	+3.8
46	1413.8	11.31	1416.9	+3.1
47	1478.7	24.38	1497.8	+19.1
48	1493.0	9.81	1510.2	+17.2
49	1556.9	4.93	1584.3	+27.3
50	1610.9	6.52	1645.8	+34.9
51	1646.2	140.39	1661.5	+15.3
52	1652.7	39.47	1680.6	+27.8
53	1673.7	18.61	1721.6	+47.9
54	1786.6	222.01	1817.5	+30.8
55	2671.6	11.42	2719.6	+48.0
56	3183.0	3.59	3227.4	+44.4
57	3186.8	3.19	3229.7	+42.9
58	3201.6	13.91	3244.7	+43.1
59	3204.7	24.61	3249.1	+44.4
60	3214.6	15.23	3257.6	+43.0
61	3241.7	0.37	3287.6	+45.9
62	3575.9	41.06	3624.3	+48.5
63	3693.8	26.81	3742.8	+49.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-30 17:07:11 → 2026-09-30 18:12:01, 3890 s, peak 4.86 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