naphthalene+CN+COOH C12H7NO2

B_00c4073715 · SMILES N#Cc1ccc(C(=O)O)c2ccccc12 · InChIKey MUWSJAJQTNFZAN-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

35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1809 cm⁻¹ (5.5 µm), 321 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 — 2026-09-25, ubuntu-32gb-hel1-18
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)

60 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	38.4	0.55	78.1	+39.7
2	74.5	3.08	96.0	+21.5
3	108.9	1.08	122.2	+13.3
4	134.1	5.60	153.1	+19.0
5	182.7	1.27	197.9	+15.1
6	220.1	0.30	228.0	+8.0
7	247.2	3.85	263.8	+16.6
8	322.6	1.87	326.9	+4.3
9	345.8	5.54	357.4	+11.5
10	392.0	1.05	408.8	+16.8
11	443.6	0.81	455.2	+11.6
12	464.4	1.21	469.8	+5.4
13	476.4	3.38	488.2	+11.8
14	481.9	1.09	494.7	+12.8
15	549.0	14.33	557.0	+8.0
16	580.6	20.16	598.9	+18.3
17	609.0	14.38	617.6	+8.6
18	633.4	10.14	643.7	+10.3
19	650.5	36.98	665.7	+15.2
20	659.7	32.77	687.3	+27.5
21	701.7	8.52	708.6	+7.0
22	721.5	42.32	732.8	+11.3
23	762.2	11.82	779.8	+17.6
24	792.6	69.08	805.0	+12.5
25	807.6	9.07	812.3	+4.7
26	808.8	14.62	824.3	+15.5
27	879.6	14.50	898.9	+19.3
28	892.6	0.18	908.4	+15.8
29	974.0	1.34	1001.1	+27.1
30	984.1	1.32	1003.4	+19.3
31	995.5	0.84	1013.2	+17.7
32	1005.9	0.04	1033.7	+27.8
33	1048.7	2.38	1058.0	+9.3
34	1071.5	3.62	1081.0	+9.5
35	1141.3	127.07	1151.7	+10.4
36	1192.5	0.33	1188.2	-4.3
37	1205.0	14.62	1201.8	-3.3
38	1208.9	167.25	1226.2	+17.2
39	1239.8	86.02	1243.4	+3.7
40	1260.8	13.70	1270.1	+9.3
41	1303.2	2.29	1311.9	+8.7
42	1358.2	0.20	1345.1	-13.1
43	1386.3	46.68	1393.0	+6.8
44	1404.4	80.11	1420.4	+16.0
45	1426.5	0.32	1443.5	+17.0
46	1479.5	3.55	1485.7	+6.2
47	1501.6	10.01	1522.0	+20.4
48	1568.3	23.76	1597.7	+29.5
49	1626.1	2.75	1654.7	+28.6
50	1632.1	12.44	1671.3	+39.3
51	1675.0	0.79	1714.0	+38.9
52	1808.8	320.91	1842.9	+34.1
53	2342.3	22.61	2383.4	+41.1
54	3193.6	5.73	3235.8	+42.2
55	3205.5	11.03	3247.8	+42.4
56	3217.3	12.56	3259.9	+42.6
57	3221.1	2.28	3262.5	+41.4
58	3240.3	0.47	3282.5	+42.2
59	3279.5	3.61	3324.3	+44.8
60	3678.8	85.88	3718.9	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 07:27:41 → 2026-09-25 08:36:58, 4157 s, peak 5.12 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