naphthalene+NH2+COOH C11H9NO2

B_5ae811fbaa · SMILES Nc1cccc2cccc(C(=O)O)c12 · InChIKey OXTCGCGDPOLJDV-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 722 cm⁻¹ (13.8 µm), 223 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-hel1-16
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)

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	54.7	0.48	76.9	+22.2
2	84.4	1.74	108.0	+23.6
3	151.4	0.08	168.5	+17.1
4	196.0	4.27	208.4	+12.4
5	238.9	1.42	248.6	+9.7
6	261.2	3.28	268.6	+7.5
7	319.8	1.73	326.8	+7.0
8	341.6	0.92	349.1	+7.5
9	401.5	4.04	412.1	+10.6
10	464.8	18.48	473.1	+8.3
11	480.6	1.69	494.4	+13.9
12	492.8	6.62	501.1	+8.3
13	502.3	11.85	515.1	+12.8
14	527.4	2.84	534.5	+7.1
15	547.3	7.05	556.2	+8.9
16	583.3	17.80	594.1	+10.8
17	623.6	30.63	633.7	+10.1
18	631.5	16.87	654.4	+22.9
19	660.8	41.14	689.3	+28.5
20	679.9	30.66	692.6	+12.7
21	722.2	223.25	733.5	+11.3
22	760.4	11.75	774.1	+13.7
23	774.4	13.03	789.8	+15.4
24	798.3	141.08	807.5	+9.2
25	803.6	46.09	821.2	+17.7
26	819.5	4.37	828.5	+9.0
27	838.9	36.90	860.1	+21.2
28	868.7	3.73	892.4	+23.7
29	938.0	1.49	962.8	+24.8
30	960.0	0.16	994.4	+34.3
31	981.3	5.33	996.1	+14.7
32	986.6	4.88	1018.9	+32.2
33	1053.1	8.18	1063.1	+9.9
34	1119.1	15.27	1125.6	+6.5
35	1143.6	25.04	1152.9	+9.3
36	1175.0	170.02	1169.2	-5.8
37	1183.0	4.71	1190.9	+7.9
38	1204.3	176.71	1216.6	+12.3
39	1209.3	3.82	1225.5	+16.2
40	1247.8	60.78	1264.5	+16.8
41	1264.9	9.06	1269.5	+4.5
42	1340.2	36.16	1335.4	-4.8
43	1377.4	82.39	1392.3	+14.9
44	1394.5	25.18	1394.0	-0.5
45	1405.2	13.22	1411.2	+5.9
46	1440.5	21.39	1462.4	+22.0
47	1483.8	9.15	1493.6	+9.8
48	1505.5	40.27	1525.7	+20.2
49	1570.8	57.99	1601.7	+30.9
50	1627.5	8.45	1660.6	+33.1
51	1651.5	15.50	1676.6	+25.1
52	1662.1	16.88	1703.3	+41.2
53	1703.2	211.32	1727.6	+24.4
54	1788.7	201.69	1820.6	+31.9
55	3170.3	17.91	3214.4	+44.1
56	3183.9	3.01	3227.7	+43.9
57	3189.4	10.61	3232.6	+43.1
58	3205.8	24.49	3249.1	+43.2
59	3207.9	30.10	3250.5	+42.6
60	3235.6	3.60	3279.4	+43.8
61	3502.0	91.95	3560.0	+57.9
62	3618.2	41.82	3671.1	+52.9
63	3684.3	75.05	3725.1	+40.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-29 18:19:29 → 2026-09-29 19:24:43, 3914 s, peak 4.84 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