naphthalene+CH3+CONH2 C12H11NO

B_0650534315 · SMILES Cc1ccc2c(C(N)=O)cccc2c1 · InChIKey GWNGPHZFIYKROD-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1776 cm⁻¹ (5.6 µm), 233 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-hel1-21
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)

69 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	64.9	5.99	89.3	+24.4
2	85.6	1.69	104.4	+18.9
3	93.6	0.17	143.6	+50.0
4	137.0	0.52	154.3	+17.3
5	175.1	4.48	183.3	+8.2
6	204.6	3.61	213.5	+8.9
7	282.4	0.97	288.1	+5.8
8	286.7	2.29	298.5	+11.8
9	338.4	0.15	344.4	+6.0
10	376.2	12.57	385.0	+8.8
11	408.5	154.82	427.5	+18.9
12	421.4	33.08	438.5	+17.1
13	451.7	6.85	457.6	+5.9
14	480.6	8.10	490.1	+9.5
15	512.8	2.18	522.9	+10.1
16	539.7	3.42	546.0	+6.3
17	569.6	10.96	582.2	+12.6
18	590.0	8.98	602.6	+12.5
19	623.5	26.77	633.8	+10.3
20	654.1	17.78	666.8	+12.7
21	699.6	2.68	707.7	+8.1
22	725.9	1.80	731.8	+5.9
23	766.9	8.77	782.7	+15.8
24	771.5	18.58	784.4	+12.9
25	827.4	11.76	843.5	+16.1
26	843.2	0.36	850.9	+7.7
27	848.5	32.62	861.7	+13.3
28	897.3	7.28	920.0	+22.7
29	939.2	0.93	954.9	+15.7
30	943.6	2.32	963.6	+20.0
31	980.7	1.53	1010.9	+30.2
32	988.1	0.58	1016.6	+28.5
33	1013.7	5.82	1023.1	+9.4
34	1036.2	5.72	1040.2	+4.0
35	1076.9	4.63	1087.9	+11.0
36	1101.2	1.99	1110.7	+9.5
37	1111.2	6.12	1120.9	+9.8
38	1179.7	7.63	1177.0	-2.7
39	1196.1	6.78	1200.6	+4.6
40	1209.8	2.39	1210.8	+1.1
41	1238.7	5.68	1241.2	+2.5
42	1263.7	2.13	1262.6	-1.1
43	1298.9	15.97	1310.6	+11.7
44	1355.5	217.04	1372.6	+17.1
45	1394.9	21.10	1386.3	-8.6
46	1409.1	6.07	1417.4	+8.3
47	1413.2	8.78	1426.7	+13.5
48	1443.2	0.21	1455.1	+12.0
49	1474.9	3.17	1491.9	+17.1
50	1509.5	4.38	1519.9	+10.4
51	1512.9	5.70	1522.6	+9.8
52	1525.1	9.75	1538.4	+13.2
53	1559.2	22.28	1588.8	+29.6
54	1628.1	7.08	1653.9	+25.8
55	1638.2	147.25	1663.8	+25.6
56	1652.3	11.28	1680.5	+28.2
57	1686.8	7.72	1729.8	+43.0
58	1776.3	232.98	1808.5	+32.2
59	3041.0	37.00	3076.1	+35.1
60	3091.5	20.01	3142.1	+50.5
61	3125.9	16.10	3173.0	+47.1
62	3171.6	14.73	3216.6	+44.9
63	3178.5	18.29	3222.0	+43.4
64	3180.9	6.92	3224.3	+43.5
65	3196.2	18.08	3240.1	+44.0
66	3209.7	20.70	3253.6	+43.9
67	3254.0	3.04	3299.1	+45.0
68	3576.8	39.92	3625.6	+48.8
69	3699.8	24.66	3748.8	+49.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 22 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-hel1-21, 2026-09-25 13:46:14 → 2026-09-25 15:09:47, 5012 s, peak 5.4 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