naphthalene+NH2+COOH C11H9NO2

B_19128bd4d7 · SMILES Nc1cc(C(=O)O)cc2ccccc12 · InChIKey HLYLEARJBJRRTJ-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 1815 cm⁻¹ (5.5 µm), 369 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-hel1-14
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	57.5	1.35	94.4	+36.8
2	88.5	0.27	102.3	+13.8
3	150.6	2.86	158.6	+8.0
4	161.5	1.96	172.4	+10.9
5	200.1	1.04	213.2	+13.1
6	279.4	3.45	284.7	+5.3
7	283.7	2.81	295.1	+11.4
8	326.3	24.54	334.6	+8.3
9	340.3	8.16	363.4	+23.2
10	395.0	0.31	404.1	+9.1
11	438.6	9.70	448.3	+9.6
12	488.3	3.71	502.6	+14.3
13	505.3	3.89	509.9	+4.6
14	541.6	4.22	546.1	+4.5
15	559.3	26.23	574.4	+15.1
16	581.3	6.91	588.5	+7.2
17	606.3	17.36	610.4	+4.2
18	617.0	112.80	636.6	+19.6
19	647.9	42.16	678.4	+30.5
20	674.6	158.26	686.8	+12.2
21	707.8	152.94	718.4	+10.7
22	755.2	3.80	763.8	+8.5
23	757.8	1.47	767.4	+9.6
24	782.9	87.30	800.0	+17.1
25	792.4	15.45	805.1	+12.7
26	868.8	2.17	887.2	+18.5
27	886.9	1.66	893.8	+6.9
28	891.1	3.85	905.2	+14.1
29	902.3	27.56	923.8	+21.5
30	954.6	2.65	971.6	+17.1
31	962.8	9.33	986.4	+23.6
32	989.3	0.21	1017.9	+28.5
33	1058.8	9.12	1066.1	+7.4
34	1075.8	27.07	1087.9	+12.1
35	1131.8	7.13	1140.0	+8.3
36	1156.7	21.53	1148.3	-8.5
37	1182.8	24.54	1177.3	-5.5
38	1196.7	306.68	1207.3	+10.6
39	1206.1	18.56	1224.2	+18.1
40	1260.4	6.93	1259.7	-0.7
41	1280.2	0.74	1279.9	-0.3
42	1323.0	14.44	1325.7	+2.7
43	1389.5	104.57	1390.2	+0.7
44	1399.4	6.79	1409.8	+10.4
45	1425.9	19.24	1430.1	+4.1
46	1456.0	138.68	1469.2	+13.2
47	1485.3	11.61	1501.4	+16.1
48	1510.5	19.54	1526.7	+16.2
49	1566.9	16.46	1595.3	+28.4
50	1631.2	21.83	1662.5	+31.3
51	1653.0	13.78	1678.0	+25.1
52	1679.0	6.42	1716.3	+37.2
53	1700.0	116.37	1729.7	+29.7
54	1814.5	369.40	1850.1	+35.6
55	3182.2	0.89	3225.3	+43.1
56	3190.6	6.07	3234.0	+43.4
57	3203.2	26.46	3247.0	+43.7
58	3208.4	7.38	3252.5	+44.1
59	3212.8	26.76	3256.5	+43.7
60	3227.4	0.70	3271.1	+43.8
61	3541.3	8.57	3590.5	+49.1
62	3635.2	9.33	3685.9	+50.7
63	3700.1	79.80	3740.2	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-14, 2026-09-28 01:18:08 → 2026-09-28 02:30:02, 4313 s, peak 4.95 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