naphthalene+CHO+SH C11H8OS

B_15877240da · SMILES O=Cc1cccc2c(S)cccc12 · InChIKey LMXBWOYPXHLGDV-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

34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1784 cm⁻¹ (5.6 µm), 253 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-hel1-21
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	59.2	2.57	70.4	+11.3
2	98.8	5.82	133.4	+34.5
3	161.7	1.31	177.8	+16.0
4	177.2	4.12	196.1	+18.9
5	190.7	5.51	200.6	+9.9
6	212.2	13.73	254.5	+42.3
7	256.4	4.25	262.6	+6.3
8	261.9	2.73	321.6	+59.7
9	349.1	5.42	356.9	+7.8
10	399.5	3.50	406.4	+6.9
11	456.0	0.96	468.4	+12.4
12	479.9	9.39	486.6	+6.7
13	485.5	3.77	492.8	+7.3
14	513.7	1.34	518.8	+5.2
15	559.6	2.76	568.5	+8.9
16	565.2	1.14	574.7	+9.5
17	642.2	0.48	655.7	+13.5
18	728.2	38.99	737.3	+9.0
19	750.2	1.42	758.7	+8.6
20	794.7	1.05	800.2	+5.5
21	810.6	61.17	822.0	+11.3
22	830.7	5.37	841.9	+11.2
23	833.5	6.33	847.9	+14.3
24	873.3	10.56	885.2	+11.8
25	910.9	4.10	931.1	+20.3
26	943.1	9.78	971.5	+28.3
27	957.9	0.74	973.9	+16.0
28	982.6	0.33	1011.0	+28.4
29	996.1	0.40	1021.2	+25.1
30	1021.0	0.06	1039.6	+18.6
31	1062.3	38.01	1076.8	+14.5
32	1098.3	3.43	1103.4	+5.1
33	1129.3	13.92	1142.3	+13.0
34	1201.1	0.22	1198.6	-2.5
35	1208.1	3.59	1208.0	-0.2
36	1236.7	5.77	1235.0	-1.7
37	1241.4	55.26	1248.0	+6.6
38	1274.9	21.67	1287.5	+12.6
39	1364.6	17.44	1352.6	-11.9
40	1383.6	2.41	1392.2	+8.7
41	1436.6	0.21	1443.6	+7.0
42	1445.1	3.86	1460.6	+15.5
43	1470.7	7.35	1477.8	+7.1
44	1506.2	15.01	1523.6	+17.4
45	1561.5	14.25	1591.7	+30.3
46	1619.4	72.43	1656.9	+37.5
47	1641.5	13.29	1669.4	+27.9
48	1664.9	4.35	1708.3	+43.4
49	1783.7	253.01	1817.3	+33.6
50	2654.8	19.04	2703.4	+48.7
51	2971.1	91.97	3024.4	+53.3
52	3196.8	7.67	3239.4	+42.6
53	3199.4	6.63	3242.0	+42.6
54	3217.2	6.37	3260.2	+43.0
55	3221.7	0.33	3265.4	+43.7
56	3226.7	7.97	3271.6	+44.9
57	3232.0	15.01	3277.1	+45.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-21, 2026-09-28 08:56:09 → 2026-09-28 09:52:07, 3358 s, peak 4.21 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