naphthalene+CHO+CONH2 C12H9NO2

B_4c8e608c0b · SMILES NC(=O)c1cccc2cccc(C=O)c12 · InChIKey LSIVWPVQNCWMON-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1790 cm⁻¹ (5.6 µm), 262 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 — 2026-09-30, 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)

66 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	67.0	4.16	83.7	+16.7
2	98.0	12.02	120.7	+22.7
3	118.6	2.49	144.5	+25.9
4	153.2	6.24	162.9	+9.7
5	179.1	2.08	193.8	+14.7
6	183.6	7.85	204.4	+20.8
7	218.9	5.98	231.3	+12.4
8	270.7	7.52	283.6	+13.0
9	313.7	0.80	320.3	+6.6
10	357.2	4.85	365.7	+8.5
11	419.1	1.53	429.7	+10.6
12	446.4	3.55	451.9	+5.5
13	475.0	15.16	487.6	+12.6
14	488.8	41.57	504.1	+15.4
15	495.2	3.06	506.0	+10.8
16	522.3	0.89	529.8	+7.5
17	559.2	50.13	569.4	+10.2
18	598.1	55.18	610.8	+12.7
19	605.2	33.31	623.2	+17.9
20	642.5	59.01	655.2	+12.7
21	664.7	36.33	680.8	+16.1
22	681.2	48.82	690.8	+9.6
23	768.4	38.38	783.5	+15.1
24	784.9	21.00	799.4	+14.6
25	790.1	34.56	805.9	+15.8
26	802.0	2.87	809.4	+7.3
27	816.9	3.48	825.4	+8.5
28	843.4	35.99	861.5	+18.1
29	924.5	0.23	947.3	+22.8
30	940.8	1.76	963.8	+23.0
31	978.9	2.37	998.5	+19.6
32	985.6	10.38	1012.1	+26.6
33	990.4	1.68	1023.0	+32.6
34	1018.6	0.62	1041.9	+23.3
35	1065.0	15.80	1068.2	+3.2
36	1117.6	3.23	1128.6	+10.9
37	1125.2	35.30	1136.5	+11.3
38	1133.5	4.50	1150.0	+16.6
39	1188.6	4.23	1183.1	-5.5
40	1201.2	11.45	1207.6	+6.5
41	1240.1	18.65	1242.7	+2.6
42	1248.7	8.78	1246.5	-2.2
43	1264.4	12.73	1274.5	+10.0
44	1365.7	145.77	1367.0	+1.2
45	1384.9	5.06	1387.1	+2.2
46	1399.2	2.30	1404.8	+5.6
47	1421.8	50.54	1443.9	+22.1
48	1456.5	3.02	1464.6	+8.1
49	1479.0	1.15	1487.6	+8.6
50	1504.8	5.78	1525.0	+20.2
51	1556.4	29.92	1591.5	+35.1
52	1626.0	21.54	1662.9	+37.0
53	1648.0	5.03	1668.8	+20.8
54	1651.0	97.11	1673.2	+22.1
55	1666.4	1.96	1708.2	+41.8
56	1789.6	262.16	1824.3	+34.6
57	1796.4	190.08	1829.5	+33.2
58	2921.7	136.32	2973.0	+51.3
59	3180.1	4.57	3223.8	+43.7
60	3184.4	1.79	3228.2	+43.8
61	3187.9	9.96	3231.0	+43.1
62	3201.1	14.72	3244.4	+43.2
63	3212.2	24.77	3254.6	+42.3
64	3213.6	14.31	3256.3	+42.7
65	3552.7	34.96	3601.4	+48.6
66	3667.3	21.53	3716.6	+49.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-21, 2026-09-29 23:03:37 → 2026-09-30 00:22:08, 4710 s, peak 5.69 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