naphthalene+CH3+CONH2 C12H11NO

B_5cb99bb0ba · SMILES Cc1cccc2cc(C(N)=O)ccc12 · InChIKey MVMXIXFNOMYECA-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1785 cm⁻¹ (5.6 µm), 287 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-hel1-18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	59.9	7.44	83.6	+23.7
2	79.6	1.24	98.2	+18.6
3	144.7	1.21	157.6	+12.9
4	159.3	3.62	170.1	+10.9
5	182.1	0.41	214.0	+31.9
6	236.3	4.54	251.2	+14.9
7	253.0	1.73	259.6	+6.6
8	270.3	0.90	276.0	+5.7
9	344.2	3.77	350.5	+6.3
10	417.1	25.32	425.7	+8.6
11	422.2	36.54	432.6	+10.3
12	427.1	111.34	451.2	+24.1
13	474.6	17.23	486.2	+11.6
14	488.4	1.30	495.2	+6.9
15	519.5	6.80	527.6	+8.1
16	551.8	15.61	561.3	+9.5
17	568.1	36.73	583.1	+15.0
18	579.1	3.98	584.6	+5.6
19	596.2	9.56	603.6	+7.4
20	645.5	8.13	660.6	+15.1
21	690.4	19.00	700.2	+9.8
22	729.7	2.58	737.4	+7.7
23	753.0	9.01	763.6	+10.7
24	791.2	45.62	805.8	+14.6
25	806.2	16.31	820.4	+14.2
26	842.2	0.50	850.2	+8.0
27	860.7	12.60	872.5	+11.8
28	902.8	6.72	921.7	+19.0
29	925.7	4.50	942.8	+17.1
30	933.0	0.78	949.0	+15.9
31	975.6	1.07	1008.3	+32.7
32	990.2	0.71	1013.8	+23.6
33	1003.9	3.32	1017.7	+13.7
34	1077.5	3.06	1081.1	+3.6
35	1078.1	2.18	1086.0	+7.9
36	1101.1	11.18	1113.7	+12.6
37	1110.9	3.22	1117.0	+6.1
38	1148.8	4.94	1161.5	+12.7
39	1187.1	5.76	1189.6	+2.5
40	1200.3	2.23	1194.8	-5.4
41	1240.4	12.29	1230.4	-10.1
42	1275.7	0.85	1285.5	+9.8
43	1304.5	9.13	1311.1	+6.6
44	1371.2	172.63	1375.7	+4.5
45	1391.4	101.65	1408.3	+16.9
46	1410.3	1.78	1412.6	+2.3
47	1416.9	18.26	1425.7	+8.9
48	1444.8	0.66	1457.1	+12.3
49	1477.1	0.22	1491.2	+14.1
50	1508.4	3.62	1521.8	+13.4
51	1514.9	6.82	1525.5	+10.6
52	1532.8	15.46	1543.8	+10.9
53	1556.8	1.58	1588.3	+31.4
54	1632.7	3.72	1660.3	+27.6
55	1645.3	161.37	1665.7	+20.4
56	1659.1	6.71	1687.6	+28.4
57	1679.7	8.87	1725.8	+46.2
58	1785.0	286.75	1817.0	+31.9
59	3041.4	26.31	3077.8	+36.4
60	3091.8	18.43	3142.9	+51.1
61	3128.7	17.65	3176.1	+47.5
62	3177.6	3.24	3221.2	+43.6
63	3182.9	0.91	3228.0	+45.2
64	3186.0	31.80	3230.3	+44.3
65	3204.9	32.55	3247.8	+42.9
66	3208.9	5.41	3252.9	+43.9
67	3230.1	5.41	3273.5	+43.3
68	3576.9	36.56	3625.5	+48.6
69	3695.6	24.74	3744.7	+49.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 19 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-hel1-18, 2026-09-30 01:10:31 → 2026-09-30 02:22:15, 4303 s, peak 5.09 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