naphthalene+OCH3+CONH2 C12H11NO2

B_4debb4a48c · SMILES COc1ccc2ccccc2c1C(N)=O · InChIKey GZWGJJRNCLYUIL-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

50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1770 cm⁻¹ (5.7 µm), 256 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 — 2026-09-29, ubuntu-32gb-hel1-16
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)

72 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	39.9	4.26	56.8	+17.0
2	69.4	5.03	87.2	+17.8
3	78.6	0.90	94.9	+16.3
4	108.3	0.87	121.3	+12.9
5	167.4	0.13	189.5	+22.2
6	197.3	2.65	208.5	+11.2
7	206.8	3.56	213.1	+6.3
8	227.6	5.59	236.6	+9.0
9	325.1	2.35	331.9	+6.9
10	336.3	6.45	345.0	+8.7
11	369.4	0.84	375.4	+6.1
12	394.6	3.67	402.6	+8.1
13	427.2	3.11	434.9	+7.7
14	450.2	3.77	458.0	+7.8
15	484.9	74.49	495.5	+10.6
16	517.1	223.76	531.0	+13.9
17	537.9	0.17	542.6	+4.7
18	561.2	8.26	573.6	+12.4
19	584.5	19.19	593.3	+8.8
20	615.2	11.39	623.1	+7.9
21	617.3	14.03	627.4	+10.1
22	690.1	3.35	699.6	+9.5
23	697.7	7.80	710.5	+12.8
24	726.2	2.81	733.0	+6.8
25	761.5	2.10	775.5	+14.0
26	772.6	28.89	782.3	+9.7
27	810.6	2.68	827.2	+16.7
28	842.3	38.33	856.9	+14.7
29	854.5	2.96	864.2	+9.7
30	888.6	1.08	901.4	+12.7
31	937.0	11.69	948.9	+11.9
32	958.0	0.12	983.0	+25.0
33	970.5	1.86	996.7	+26.2
34	1000.1	0.42	1026.6	+26.5
35	1027.5	14.40	1041.5	+14.0
36	1059.9	37.60	1069.9	+10.0
37	1081.2	77.96	1100.3	+19.0
38	1139.0	9.65	1151.1	+12.2
39	1172.3	11.09	1165.0	-7.2
40	1179.5	5.02	1181.8	+2.2
41	1183.5	3.79	1182.7	-0.8
42	1194.0	20.37	1194.3	+0.3
43	1214.3	4.28	1220.4	+6.1
44	1245.9	6.70	1239.6	-6.3
45	1257.3	103.58	1273.3	+15.9
46	1297.7	20.77	1306.0	+8.3
47	1333.3	69.63	1349.5	+16.1
48	1392.5	130.21	1390.1	-2.4
49	1404.0	15.90	1410.9	+6.9
50	1419.3	38.89	1440.3	+21.0
51	1474.9	30.26	1489.2	+14.4
52	1491.2	6.98	1500.0	+8.7
53	1514.3	6.73	1523.3	+9.0
54	1517.4	5.56	1528.6	+11.2
55	1532.4	7.87	1537.7	+5.2
56	1562.1	55.25	1591.2	+29.1
57	1618.3	6.70	1653.6	+35.3
58	1644.1	160.92	1663.6	+19.4
59	1653.5	8.39	1679.9	+26.4
60	1677.0	4.44	1719.8	+42.8
61	1769.5	256.14	1800.3	+30.8
62	3035.9	50.57	3070.2	+34.3
63	3100.7	28.53	3147.7	+47.0
64	3154.5	33.39	3198.4	+44.0
65	3178.0	1.00	3221.8	+43.8
66	3186.2	2.94	3229.7	+43.5
67	3190.9	24.64	3233.9	+42.9
68	3206.7	35.23	3249.4	+42.7
69	3211.6	11.86	3255.2	+43.5
70	3265.6	5.21	3310.1	+44.5
71	3559.3	38.19	3609.4	+50.1
72	3686.0	57.11	3735.8	+49.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 21 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-hel1-16, 2026-09-29 12:52:08 → 2026-09-29 14:21:01, 5333 s, peak 5.72 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