naphthalene+NH2+COOH C11H9NO2

B_4b3014cbe9 · SMILES Nc1ccc2ccc(C(=O)O)cc2c1 · InChIKey NBPYPKQPLKDTKB-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 595 cm⁻¹ (16.8 µm), 327 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 — 2026-09-29, 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)

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	56.1	2.17	87.8	+31.7
2	89.4	0.51	105.3	+15.9
3	131.6	1.75	142.5	+10.9
4	149.8	1.70	160.6	+10.8
5	244.1	0.44	255.9	+11.8
6	288.0	2.08	297.2	+9.2
7	298.0	4.31	310.1	+12.1
8	308.1	24.62	327.5	+19.5
9	324.9	3.77	329.1	+4.2
10	415.8	1.33	426.8	+11.0
11	420.9	0.02	428.1	+7.2
12	465.7	6.29	470.6	+4.9
13	483.3	18.55	487.6	+4.3
14	528.7	4.59	534.7	+6.0
15	539.5	71.22	560.0	+20.5
16	594.6	311.39	603.7	+9.1
17	595.5	15.50	611.6	+16.1
18	637.5	184.76	651.1	+13.6
19	648.8	7.00	660.3	+11.5
20	660.5	27.91	685.8	+25.3
21	706.1	24.81	714.6	+8.6
22	756.4	40.94	773.6	+17.2
23	776.6	8.08	790.9	+14.2
24	785.5	3.36	794.1	+8.7
25	789.1	2.45	797.8	+8.7
26	817.2	16.83	831.0	+13.8
27	851.7	41.95	868.7	+17.0
28	858.9	16.27	875.8	+16.9
29	943.5	11.52	963.8	+20.3
30	954.9	3.32	974.5	+19.6
31	965.5	7.93	981.7	+16.2
32	971.5	0.01	984.4	+12.9
33	975.9	0.90	1004.1	+28.2
34	1119.9	25.40	1129.7	+9.9
35	1127.2	22.82	1134.7	+7.5
36	1171.2	54.15	1175.6	+4.4
37	1189.2	40.05	1178.4	-10.8
38	1196.5	312.77	1216.1	+19.6
39	1230.9	89.11	1238.6	+7.7
40	1264.3	29.47	1268.3	+4.0
41	1297.3	4.76	1304.7	+7.4
42	1316.0	73.76	1317.0	+1.0
43	1385.6	105.21	1388.4	+2.7
44	1390.6	18.36	1404.4	+13.8
45	1427.1	28.00	1432.6	+5.5
46	1436.7	18.09	1436.3	-0.4
47	1491.7	11.43	1514.5	+22.8
48	1516.3	52.26	1532.7	+16.4
49	1570.3	28.76	1598.3	+28.0
50	1622.6	9.27	1652.6	+30.0
51	1663.9	61.48	1691.7	+27.8
52	1683.3	8.70	1711.5	+28.3
53	1699.0	181.40	1735.1	+36.1
54	1816.3	294.81	1850.5	+34.2
55	3174.3	7.79	3218.2	+43.9
56	3175.0	17.79	3219.2	+44.2
57	3182.9	11.88	3226.7	+43.8
58	3193.7	28.11	3237.0	+43.3
59	3211.7	1.22	3255.7	+43.9
60	3236.5	3.73	3280.0	+43.5
61	3552.0	21.08	3599.8	+47.8
62	3651.2	9.52	3700.4	+49.3
63	3698.4	79.87	3738.6	+40.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-29 19:25:14 → 2026-09-29 20:26:50, 3695 s, peak 4.56 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