naphthalene+OH+OCH3 C11H10O2

B_55250ac490 · SMILES COc1cccc2ccc(O)cc12 · InChIKey LFMGCWSDJADOQF-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 1304 cm⁻¹ (7.7 µm), 155 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-hel1-21
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	80.4	1.94	96.4	+16.0
2	108.8	2.60	121.5	+12.6
3	179.2	0.57	189.1	+9.9
4	181.2	1.12	191.1	+9.9
5	213.5	0.02	221.1	+7.6
6	273.7	0.05	277.9	+4.2
7	318.5	4.10	326.0	+7.5
8	341.4	1.47	350.1	+8.8
9	379.7	6.38	386.9	+7.2
10	389.5	122.04	444.2	+54.7
11	434.4	1.03	447.4	+13.0
12	441.4	3.05	451.6	+10.2
13	504.4	5.17	511.8	+7.4
14	528.8	5.16	532.4	+3.6
15	541.0	0.21	555.0	+14.0
16	580.5	3.88	592.9	+12.5
17	612.8	4.85	617.9	+5.1
18	674.2	0.21	692.4	+18.2
19	727.4	13.23	731.2	+3.8
20	737.4	11.64	743.8	+6.4
21	749.5	12.69	761.3	+11.8
22	788.5	8.50	805.3	+16.8
23	840.6	60.15	860.0	+19.4
24	857.8	10.81	882.6	+24.8
25	873.3	1.21	882.9	+9.6
26	874.2	1.02	897.8	+23.6
27	943.7	5.60	953.2	+9.5
28	951.9	0.51	982.2	+30.4
29	964.3	0.50	996.9	+32.6
30	1026.5	9.44	1039.2	+12.7
31	1104.2	17.08	1108.0	+3.8
32	1132.3	91.79	1144.4	+12.2
33	1172.8	0.14	1164.1	-8.7
34	1185.8	0.92	1186.4	+0.6
35	1199.0	62.13	1202.0	+3.1
36	1205.3	142.74	1213.0	+7.8
37	1226.8	11.17	1229.5	+2.7
38	1254.4	44.29	1257.7	+3.3
39	1268.1	109.21	1279.8	+11.7
40	1304.1	154.51	1310.2	+6.1
41	1322.4	19.80	1335.2	+12.8
42	1397.6	35.51	1389.6	-8.0
43	1423.7	6.79	1431.1	+7.4
44	1438.2	60.29	1445.6	+7.4
45	1495.1	27.38	1500.9	+5.8
46	1503.3	17.16	1516.4	+13.2
47	1519.0	5.37	1525.2	+6.3
48	1520.6	85.38	1536.2	+15.6
49	1537.9	15.67	1544.5	+6.7
50	1581.3	38.24	1610.4	+29.1
51	1639.6	36.23	1672.2	+32.7
52	1662.2	79.54	1689.1	+26.9
53	1687.7	74.17	1732.6	+44.9
54	3025.4	61.75	3061.5	+36.1
55	3084.2	42.76	3132.7	+48.5
56	3156.6	24.53	3199.9	+43.3
57	3181.8	1.10	3225.9	+44.1
58	3185.1	9.49	3228.3	+43.1
59	3200.5	35.10	3243.9	+43.4
60	3202.2	8.48	3247.7	+45.5
61	3216.7	12.47	3259.7	+43.1
62	3226.8	13.99	3271.3	+44.4
63	3746.0	39.98	3785.6	+39.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-30 06:44:46 → 2026-09-30 07:43:25, 3518 s, peak 4.57 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