naphthalene+OH+CONH2 C11H9NO2

B_4c54469c33 · SMILES NC(=O)c1ccc(O)c2ccccc12 · InChIKey VRSVTWYELDAUTA-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1771 cm⁻¹ (5.6 µm), 240 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-hel1-21
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)

63 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	65.0	4.56	94.3	+29.3
2	87.5	1.84	102.2	+14.6
3	111.9	8.55	129.6	+17.7
4	186.2	1.40	200.7	+14.5
5	198.1	7.52	209.6	+11.5
6	250.7	75.60	291.8	+41.1
7	286.4	3.50	302.1	+15.8
8	319.6	20.37	341.3	+21.7
9	346.4	10.77	367.1	+20.6
10	413.4	23.79	424.5	+11.1
11	423.5	77.79	437.2	+13.7
12	437.0	96.58	455.3	+18.2
13	480.0	5.48	491.2	+11.2
14	487.5	0.34	493.4	+5.9
15	527.3	23.79	542.7	+15.5
16	550.1	0.72	556.0	+5.8
17	579.6	26.67	596.0	+16.4
18	590.8	24.36	601.5	+10.7
19	627.3	27.05	637.8	+10.4
20	648.4	4.79	664.5	+16.1
21	705.5	11.96	714.7	+9.2
22	743.0	1.71	752.0	+9.0
23	752.4	7.08	766.4	+14.0
24	775.1	49.17	789.8	+14.7
25	792.0	22.16	809.2	+17.2
26	804.8	0.31	810.6	+5.8
27	857.0	20.11	875.4	+18.4
28	865.4	1.64	884.0	+18.6
29	945.9	0.50	975.6	+29.7
30	963.6	1.43	988.6	+25.0
31	996.9	5.27	1008.0	+11.1
32	1001.9	0.99	1026.5	+24.6
33	1062.4	4.44	1070.2	+7.9
34	1084.8	1.91	1096.3	+11.5
35	1107.9	17.53	1123.4	+15.5
36	1167.6	1.98	1170.1	+2.6
37	1187.9	28.35	1193.2	+5.3
38	1205.0	5.15	1204.4	-0.6
39	1220.5	166.90	1232.4	+12.0
40	1237.8	38.89	1250.5	+12.7
41	1297.8	6.76	1288.6	-9.2
42	1315.4	164.42	1326.4	+11.0
43	1356.3	227.62	1376.4	+20.1
44	1392.2	4.28	1401.5	+9.3
45	1420.3	19.92	1424.9	+4.6
46	1443.0	19.25	1460.8	+17.7
47	1485.6	52.98	1495.5	+10.0
48	1505.7	24.27	1529.4	+23.7
49	1569.9	77.31	1598.0	+28.1
50	1631.7	105.61	1656.8	+25.1
51	1639.3	115.30	1665.9	+26.6
52	1656.7	30.02	1681.1	+24.4
53	1680.9	7.91	1723.0	+42.0
54	1770.8	240.36	1803.0	+32.2
55	3157.6	19.04	3205.7	+48.0
56	3191.5	15.39	3234.4	+42.9
57	3203.0	7.45	3247.5	+44.4
58	3207.6	25.67	3250.4	+42.8
59	3222.2	7.26	3265.3	+43.1
60	3259.3	5.13	3304.0	+44.7
61	3574.3	39.85	3623.3	+49.0
62	3695.3	23.19	3744.6	+49.2
63	3769.1	40.22	3810.1	+40.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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 21:59:12 → 2026-09-29 23:03:37, 3864 s, peak 5.03 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