naphthalene+OH+OCH3 C11H10O2

B_02cab2acc2 · SMILES COc1ccc2cc(O)ccc2c1 · InChIKey WWPKRXOOVICNJY-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

38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1311 cm⁻¹ (7.6 µm), 554 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 — 2026-09-25, 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)

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	57.9	3.38	89.3	+31.5
2	102.3	1.87	130.3	+28.0
3	182.2	2.91	192.2	+10.1
4	191.2	3.46	202.9	+11.7
5	216.4	0.05	236.9	+20.5
6	265.6	0.81	310.9	+45.3
7	306.8	118.25	322.8	+16.0
8	311.3	0.14	346.2	+34.9
9	342.3	2.48	389.3	+47.0
10	393.9	0.01	409.2	+15.2
11	414.4	0.15	430.1	+15.7
12	455.8	7.20	464.2	+8.4
13	482.7	5.42	492.7	+10.0
14	520.2	0.20	525.8	+5.6
15	542.8	0.32	547.5	+4.7
16	576.8	0.61	587.5	+10.7
17	599.6	24.35	605.0	+5.4
18	664.5	1.56	682.5	+18.0
19	699.8	8.40	703.0	+3.3
20	750.4	0.31	768.5	+18.0
21	769.2	0.15	776.2	+7.0
22	801.0	29.79	819.3	+18.3
23	816.7	3.97	831.0	+14.3
24	845.7	6.40	855.0	+9.3
25	874.8	0.82	897.0	+22.3
26	881.7	54.47	903.7	+22.0
27	937.8	2.36	962.4	+24.7
28	947.7	1.25	971.3	+23.5
29	954.1	29.30	979.7	+25.6
30	986.7	6.96	995.8	+9.1
31	1082.7	41.37	1100.0	+17.4
32	1167.0	111.28	1156.0	-11.0
33	1183.8	0.74	1174.1	-9.8
34	1184.7	47.58	1192.0	+7.3
35	1191.5	60.48	1198.1	+6.6
36	1207.4	14.02	1217.7	+10.3
37	1226.1	3.13	1231.6	+5.6
38	1236.1	46.93	1256.1	+20.0
39	1291.0	14.54	1296.0	+5.0
40	1311.2	554.33	1316.0	+4.8
41	1317.0	4.35	1329.5	+12.5
42	1397.9	0.65	1399.7	+1.8
43	1415.0	46.84	1411.5	-3.5
44	1431.6	9.80	1438.1	+6.5
45	1478.7	11.79	1496.5	+17.8
46	1502.4	8.60	1515.0	+12.6
47	1522.1	4.90	1538.2	+16.1
48	1534.5	34.61	1548.1	+13.7
49	1542.5	14.24	1561.4	+18.9
50	1567.0	144.52	1595.6	+28.6
51	1626.5	8.64	1658.6	+32.1
52	1675.3	161.40	1703.2	+28.0
53	1700.5	5.46	1745.5	+45.1
54	3021.4	73.64	3057.8	+36.4
55	3079.1	47.56	3127.7	+48.6
56	3153.1	31.06	3196.5	+43.4
57	3162.2	19.41	3206.7	+44.5
58	3184.7	10.66	3228.9	+44.2
59	3192.1	16.54	3236.2	+44.0
60	3202.4	12.13	3246.0	+43.6
61	3204.0	6.54	3247.6	+43.5
62	3224.8	14.54	3269.5	+44.6
63	3756.2	57.44	3795.6	+39.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 39 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-25 12:47:24 → 2026-09-25 13:41:10, 3225 s, peak 4.25 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