naphthalene+COOH+vinyl C13H10O2

B_00098af305 · SMILES C=Cc1ccc2cccc(C(=O)O)c2c1 · InChIKey ZHKLKYDOLTWPNS-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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

cheap input (B3LYP) bands

How to read this

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1152 cm⁻¹ (8.7 µm), 313 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-hel1-18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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)

69 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	18.6	0.00	76.2	+57.6
2	28.7	1.11	82.0	+53.3
3	86.0	0.07	97.8	+11.8
4	138.9	0.89	142.4	+3.5
5	142.5	1.59	154.2	+11.7
6	199.8	0.01	204.2	+4.5
7	246.3	1.31	254.2	+7.9
8	283.5	0.10	289.8	+6.3
9	342.9	3.36	349.9	+7.0
10	384.4	1.10	389.0	+4.6
11	403.4	5.03	412.0	+8.6
12	408.2	0.84	412.5	+4.3
13	485.0	0.06	491.9	+6.9
14	498.9	0.13	504.2	+5.3
15	520.9	0.06	530.2	+9.4
16	533.2	6.41	534.6	+1.4
17	577.5	2.48	582.7	+5.2
18	585.9	56.20	607.2	+21.3
19	632.7	46.32	653.9	+21.2
20	644.9	65.33	662.3	+17.4
21	710.8	2.59	716.1	+5.3
22	720.1	10.80	728.8	+8.7
23	730.0	14.90	739.0	+9.0
24	765.4	19.13	774.9	+9.5
25	770.9	25.32	787.9	+17.0
26	823.6	4.43	836.4	+12.7
27	860.7	35.28	874.7	+14.0
28	866.3	2.93	876.2	+10.0
29	906.1	2.87	913.6	+7.6
30	931.0	2.80	947.0	+16.0
31	937.5	40.95	965.2	+27.8
32	949.3	0.04	966.8	+17.5
33	967.4	0.07	991.3	+23.9
34	988.4	1.13	1021.1	+32.7
35	1018.6	7.70	1028.0	+9.3
36	1035.3	17.09	1053.4	+18.1
37	1084.1	4.02	1088.5	+4.4
38	1115.7	4.09	1121.3	+5.6
39	1152.4	313.12	1163.9	+11.5
40	1190.3	3.98	1184.3	-6.0
41	1195.0	0.45	1203.9	+9.0
42	1208.2	186.28	1231.6	+23.4
43	1246.5	33.28	1249.2	+2.6
44	1262.8	0.92	1270.3	+7.5
45	1309.0	6.33	1317.0	+8.0
46	1349.3	1.41	1356.7	+7.4
47	1373.2	55.53	1376.3	+3.1
48	1389.2	31.02	1395.4	+6.2
49	1409.5	7.81	1414.8	+5.3
50	1424.0	0.86	1431.3	+7.3
51	1475.9	9.53	1480.9	+5.0
52	1490.3	25.92	1506.3	+16.0
53	1500.7	17.65	1522.2	+21.5
54	1557.0	25.61	1583.2	+26.2
55	1620.5	29.30	1654.5	+34.0
56	1652.1	12.47	1680.2	+28.1
57	1671.7	14.26	1720.4	+48.7
58	1713.3	4.14	1744.4	+31.0
59	1799.7	209.43	1835.0	+35.4
60	3148.2	23.02	3192.0	+43.8
61	3173.6	5.11	3212.8	+39.2
62	3177.2	6.02	3220.9	+43.8
63	3182.8	6.39	3226.0	+43.2
64	3195.3	29.78	3238.4	+43.1
65	3207.3	24.14	3249.9	+42.5
66	3244.3	2.18	3287.8	+43.5
67	3251.2	16.47	3295.0	+43.8
68	3274.5	6.30	3321.8	+47.4
69	3701.8	81.32	3741.9	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 25 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, 2026-09-27 09:43:08 → 2026-09-27 11:36:17, 6788 s, peak 5.47 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