naphthalene+CHO+CONH2 C12H9NO2

B_142bc35c34 · SMILES NC(=O)C(=O)c1cccc2ccccc12 · InChIKey ZQYCSRQRMBJHBW-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1610 cm⁻¹ (6.2 µm), 243 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-hel1-21
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	48.4	5.48	75.0	+26.6
2	56.0	1.27	76.8	+20.8
3	75.2	0.62	95.0	+19.8
4	154.8	4.41	166.0	+11.3
5	174.8	3.09	186.6	+11.8
6	192.0	0.71	201.2	+9.2
7	256.4	9.45	264.0	+7.6
8	315.4	3.58	323.9	+8.5
9	361.7	13.68	377.3	+15.7
10	384.2	31.73	399.6	+15.4
11	425.0	73.55	437.9	+12.9
12	431.8	41.70	446.3	+14.5
13	477.4	43.14	491.3	+13.8
14	491.0	77.62	507.2	+16.2
15	511.6	24.61	519.7	+8.2
16	531.3	10.51	538.2	+7.0
17	539.1	6.50	548.0	+8.9
18	597.6	7.69	609.7	+12.1
19	608.4	12.19	622.9	+14.5
20	654.5	15.33	666.7	+12.2
21	664.8	0.60	675.5	+10.7
22	692.5	6.34	702.8	+10.3
23	746.6	4.28	752.5	+5.8
24	783.7	19.24	797.4	+13.7
25	803.7	32.98	810.8	+7.1
26	811.9	20.76	821.9	+9.9
27	832.4	1.89	846.4	+14.0
28	848.8	2.92	860.1	+11.3
29	877.1	2.87	892.3	+15.1
30	935.9	0.11	955.9	+20.0
31	953.1	1.70	975.3	+22.1
32	965.6	25.35	983.9	+18.3
33	982.2	0.76	1012.0	+29.8
34	991.4	1.62	1020.6	+29.3
35	1053.4	5.87	1059.7	+6.3
36	1075.5	23.43	1087.3	+11.8
37	1108.1	3.17	1121.0	+12.9
38	1132.9	30.86	1143.0	+10.1
39	1181.3	2.86	1171.7	-9.6
40	1200.6	1.93	1197.5	-3.2
41	1210.9	26.94	1210.7	-0.3
42	1249.1	9.24	1241.3	-7.9
43	1268.4	133.78	1279.7	+11.3
44	1305.8	24.11	1316.0	+10.1
45	1375.2	21.42	1368.8	-6.4
46	1386.2	10.05	1406.7	+20.5
47	1405.4	7.10	1416.0	+10.6
48	1437.6	2.22	1446.2	+8.5
49	1486.9	0.16	1496.5	+9.5
50	1507.5	11.86	1523.0	+15.5
51	1566.1	25.05	1594.0	+27.9
52	1610.4	242.65	1634.8	+24.5
53	1626.0	5.90	1662.4	+36.4
54	1647.0	0.89	1673.1	+26.0
55	1680.1	2.23	1722.5	+42.4
56	1745.8	215.62	1781.7	+35.9
57	1809.9	215.33	1842.1	+32.2
58	3180.6	0.39	3224.5	+43.9
59	3184.3	5.10	3227.0	+42.7
60	3193.9	15.13	3236.6	+42.7
61	3204.2	18.56	3246.9	+42.7
62	3209.0	30.52	3251.5	+42.5
63	3220.2	9.31	3263.3	+43.1
64	3242.4	9.81	3285.8	+43.4
65	3578.9	53.68	3626.2	+47.3
66	3707.0	62.93	3755.0	+48.0

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: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-28 04:12:46 → 2026-09-28 05:41:40, 5334 s, peak 5.73 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