naphthalene+COOH+SH C11H8O2S

B_12ed140708 · SMILES O=C(O)c1cccc2cccc(S)c12 · InChIKey CUIJVFOKZZPKKO-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 1798 cm⁻¹ (5.6 µm), 256 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-hel1-16
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)

60 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	46.0	1.07	70.2	+24.1
2	75.7	3.29	103.5	+27.8
3	142.1	0.14	161.3	+19.1
4	177.2	3.30	189.9	+12.7
5	204.3	0.27	216.5	+12.2
6	225.8	7.17	240.4	+14.6
7	235.7	2.05	246.3	+10.5
8	319.4	0.57	327.1	+7.7
9	363.5	45.77	389.3	+25.8
10	379.5	1.35	413.7	+34.2
11	411.8	1.35	452.6	+40.9
12	462.2	1.53	475.4	+13.1
13	481.5	0.42	493.4	+11.9
14	496.4	1.22	506.8	+10.4
15	530.5	2.31	537.0	+6.5
16	546.2	1.62	554.9	+8.7
17	600.4	5.25	614.3	+13.9
18	628.5	49.24	652.9	+24.4
19	653.3	74.81	669.7	+16.4
20	665.7	21.28	689.0	+23.3
21	754.5	3.68	769.9	+15.4
22	773.0	20.69	788.4	+15.4
23	782.1	13.99	797.2	+15.1
24	795.5	55.21	808.3	+12.8
25	804.3	2.72	817.3	+12.9
26	841.7	32.99	862.3	+20.6
27	912.6	2.35	933.9	+21.3
28	920.7	4.16	940.7	+20.0
29	939.6	2.67	965.6	+26.0
30	948.4	0.26	980.4	+32.0
31	980.2	0.62	1011.6	+31.4
32	990.5	1.36	1022.9	+32.4
33	1016.4	16.09	1028.3	+11.8
34	1102.2	1.20	1107.0	+4.8
35	1126.4	3.20	1137.3	+10.8
36	1171.5	222.09	1176.0	+4.5
37	1184.5	4.73	1189.5	+5.0
38	1205.8	153.30	1225.3	+19.5
39	1235.0	10.30	1237.0	+2.1
40	1248.4	0.84	1250.2	+1.8
41	1254.1	26.31	1271.3	+17.3
42	1366.7	24.96	1359.5	-7.3
43	1379.0	26.18	1382.0	+3.0
44	1390.9	18.04	1403.4	+12.5
45	1413.3	22.30	1433.0	+19.7
46	1472.8	1.17	1482.0	+9.2
47	1497.2	16.97	1519.1	+22.0
48	1555.5	29.48	1588.0	+32.5
49	1614.8	2.96	1652.5	+37.7
50	1651.8	9.49	1676.7	+24.9
51	1662.9	1.95	1705.2	+42.4
52	1798.3	256.15	1833.4	+35.1
53	2668.2	20.12	2722.6	+54.4
54	3184.8	0.84	3229.0	+44.2
55	3189.0	5.33	3231.4	+42.4
56	3205.0	17.44	3247.8	+42.8
57	3208.9	20.60	3251.6	+42.6
58	3219.2	9.63	3262.1	+42.9
59	3228.5	6.20	3271.7	+43.2
60	3680.6	69.39	3721.3	+40.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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-hel1-16, 2026-09-27 19:22:25 → 2026-09-27 20:26:19, 3833 s, peak 4.83 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