naphthalene+NH2+COOH C11H9NO2

B_20332edd59 · SMILES Nc1c(C(=O)O)ccc2ccccc12 · InChIKey VFFRLRQQWXGEBX-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1802 cm⁻¹ (5.5 µm), 448 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	60.2	0.90	83.0	+22.7
2	71.5	0.01	95.8	+24.3
3	124.5	1.91	134.1	+9.7
4	210.9	1.66	221.0	+10.1
5	224.6	0.75	236.3	+11.8
6	277.9	9.75	287.9	+10.0
7	329.2	21.64	334.1	+4.8
8	340.8	14.14	347.0	+6.2
9	402.5	12.45	410.8	+8.3
10	429.9	7.33	440.0	+10.1
11	438.6	91.01	453.7	+15.1
12	484.2	6.38	495.3	+11.1
13	494.0	2.63	500.2	+6.2
14	543.3	24.88	551.8	+8.5
15	566.2	144.93	574.2	+8.0
16	585.4	30.44	598.7	+13.4
17	592.2	63.61	604.2	+12.0
18	597.9	57.68	621.4	+23.5
19	616.0	6.27	631.6	+15.6
20	677.5	2.18	697.8	+20.3
21	708.2	24.93	718.5	+10.3
22	742.4	19.19	750.1	+7.7
23	744.3	3.58	756.7	+12.4
24	776.1	84.32	793.3	+17.3
25	799.5	9.44	815.8	+16.3
26	828.2	12.55	844.6	+16.4
27	877.9	2.12	888.2	+10.3
28	881.2	7.00	899.8	+18.6
29	895.1	2.41	904.7	+9.6
30	945.8	1.40	975.3	+29.6
31	980.1	0.58	1004.8	+24.8
32	989.9	0.10	1021.6	+31.7
33	1065.2	4.17	1073.2	+8.0
34	1092.3	94.10	1108.0	+15.7
35	1130.2	136.76	1144.2	+14.0
36	1179.2	26.14	1168.5	-10.7
37	1184.2	25.34	1193.7	+9.6
38	1202.4	32.53	1208.5	+6.0
39	1224.2	148.86	1242.5	+18.4
40	1253.8	6.92	1252.7	-1.2
41	1274.2	22.64	1282.4	+8.2
42	1305.5	17.33	1314.5	+9.0
43	1344.7	19.04	1359.7	+15.0
44	1396.6	36.98	1396.1	-0.6
45	1434.4	26.41	1443.0	+8.6
46	1464.2	34.23	1472.1	+7.9
47	1484.1	112.03	1504.9	+20.9
48	1507.5	40.93	1519.7	+12.2
49	1564.0	35.63	1591.1	+27.1
50	1613.5	22.18	1642.3	+28.8
51	1661.5	46.37	1690.4	+28.9
52	1675.2	49.83	1717.6	+42.4
53	1701.5	169.16	1725.0	+23.5
54	1802.1	448.47	1835.0	+32.9
55	3181.5	1.35	3224.9	+43.5
56	3190.1	1.29	3234.3	+44.2
57	3195.3	8.47	3238.5	+43.1
58	3201.4	36.70	3245.7	+44.3
59	3212.1	26.16	3255.8	+43.7
60	3233.5	4.55	3277.3	+43.7
61	3585.7	80.18	3636.0	+50.3
62	3691.4	144.23	3733.5	+42.1
63	3696.9	2.76	3746.7	+49.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-14, 2026-09-28 11:44:24 → 2026-09-28 12:52:18, 4074 s, peak 4.79 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