naphthalene+NH2+SH C10H9NS

B_07d4bb1719 · SMILES Nc1cc(S)c2ccccc2c1 · InChIKey RRGZIHVGADOGME-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 609 cm⁻¹ (16.4 µm), 277 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 — 2026-09-27, ubuntu-32gb-hel1-21
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)

57 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	103.2	1.41	117.0	+13.9
2	143.8	3.36	157.0	+13.2
3	182.4	10.49	211.1	+28.7
4	214.2	0.91	224.4	+10.2
5	237.6	11.93	282.1	+44.5
6	274.9	3.06	304.6	+29.6
7	296.8	8.86	310.7	+13.9
8	303.5	16.24	330.5	+27.0
9	393.1	1.37	398.5	+5.4
10	429.7	1.04	441.2	+11.5
11	460.3	3.22	466.3	+5.9
12	481.0	2.40	486.0	+5.0
13	525.3	4.62	535.0	+9.7
14	548.3	10.16	556.4	+8.1
15	564.6	92.80	578.1	+13.6
16	608.7	277.09	624.0	+15.4
17	648.8	9.05	655.1	+6.4
18	662.8	76.79	673.3	+10.5
19	756.7	6.59	763.6	+6.9
20	761.0	11.17	772.0	+11.0
21	777.2	11.80	792.2	+15.0
22	843.7	20.95	862.3	+18.6
23	855.0	3.43	867.0	+12.0
24	867.2	39.46	886.9	+19.7
25	883.1	2.44	901.4	+18.2
26	933.4	5.71	958.0	+24.5
27	948.6	17.24	971.1	+22.6
28	951.9	1.56	983.0	+31.1
29	984.9	0.16	1014.5	+29.6
30	1013.3	1.46	1023.5	+10.2
31	1063.4	3.11	1074.1	+10.7
32	1130.7	1.05	1135.9	+5.2
33	1161.7	2.32	1169.0	+7.3
34	1191.4	5.87	1180.8	-10.6
35	1219.3	19.28	1221.9	+2.6
36	1243.5	4.15	1249.4	+5.9
37	1278.4	27.10	1274.2	-4.3
38	1319.3	39.62	1319.4	+0.0
39	1396.7	7.91	1400.2	+3.6
40	1407.5	15.08	1414.7	+7.2
41	1434.6	16.74	1434.7	+0.1
42	1489.2	14.34	1503.6	+14.4
43	1506.4	7.99	1526.3	+19.9
44	1558.3	20.30	1587.2	+29.0
45	1619.6	15.85	1653.9	+34.3
46	1663.0	49.39	1687.3	+24.2
47	1676.8	47.87	1712.5	+35.7
48	1695.9	162.25	1725.7	+29.8
49	2659.7	18.82	2709.2	+49.5
50	3172.5	10.56	3217.7	+45.1
51	3177.5	10.45	3221.0	+43.5
52	3190.3	17.16	3233.7	+43.5
53	3194.1	6.64	3238.4	+44.3
54	3203.6	30.60	3246.9	+43.3
55	3219.3	15.04	3264.2	+44.9
56	3551.0	19.69	3599.1	+48.0
57	3650.0	9.31	3699.5	+49.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-27 16:48:58 → 2026-09-27 17:41:45, 3166 s, peak 4.08 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