naphthalene+OH+OCH3 C11H10O2

B_604ba46268 · SMILES COc1cc(O)cc2ccccc12 · InChIKey JQYLBLXVHYYGFG-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1686 cm⁻¹ (5.9 µm), 159 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

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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	84.8	4.36	101.2	+16.3
2	115.8	1.69	128.2	+12.3
3	177.7	0.24	191.2	+13.5
4	202.4	1.03	210.8	+8.5
5	203.7	2.58	211.6	+7.9
6	276.6	0.70	282.2	+5.6
7	277.9	2.20	285.4	+7.4
8	313.3	0.06	323.5	+10.3
9	388.1	113.65	398.6	+10.5
10	391.8	4.89	442.6	+50.8
11	439.4	2.70	452.7	+13.4
12	444.4	0.47	457.2	+12.8
13	489.0	7.41	495.3	+6.2
14	537.3	7.20	551.3	+13.9
15	549.2	0.83	554.4	+5.1
16	617.3	8.78	623.0	+5.6
17	632.2	7.28	650.9	+18.7
18	650.5	1.65	659.4	+8.9
19	655.4	10.13	666.1	+10.8
20	756.2	9.34	771.0	+14.7
21	780.6	0.27	789.7	+9.1
22	783.6	3.91	798.5	+14.9
23	808.6	48.40	833.2	+24.6
24	835.0	36.25	853.5	+18.5
25	877.7	1.16	899.4	+21.7
26	893.8	2.41	902.3	+8.5
27	955.0	1.35	991.1	+36.0
28	985.3	0.01	1017.6	+32.3
29	1010.7	47.64	1021.4	+10.7
30	1026.5	5.09	1038.0	+11.5
31	1060.3	3.30	1071.2	+10.9
32	1144.8	53.28	1151.4	+6.6
33	1173.3	60.70	1170.7	-2.6
34	1185.5	0.90	1185.9	+0.4
35	1194.4	51.80	1200.1	+5.7
36	1206.4	125.34	1210.4	+4.0
37	1217.5	40.43	1222.1	+4.6
38	1225.8	38.16	1233.0	+7.2
39	1272.6	94.85	1279.2	+6.6
40	1284.6	9.08	1298.1	+13.5
41	1339.5	89.46	1333.7	-5.9
42	1394.2	20.34	1396.9	+2.8
43	1423.8	40.75	1434.0	+10.2
44	1453.1	135.42	1458.2	+5.2
45	1495.8	21.80	1502.0	+6.2
46	1508.2	19.59	1524.7	+16.5
47	1518.9	12.48	1525.7	+6.9
48	1519.6	5.76	1532.5	+12.9
49	1535.7	22.75	1541.4	+5.7
50	1575.2	12.97	1605.0	+29.7
51	1642.5	93.19	1674.8	+32.3
52	1663.2	79.36	1690.4	+27.2
53	1686.0	159.43	1730.2	+44.2
54	3030.3	55.95	3066.2	+35.9
55	3091.2	39.11	3139.5	+48.3
56	3159.6	23.64	3202.8	+43.2
57	3169.6	12.33	3214.3	+44.7
58	3176.0	7.75	3219.6	+43.6
59	3189.5	22.80	3232.9	+43.4
60	3202.8	31.68	3246.0	+43.2
61	3227.8	9.68	3272.0	+44.2
62	3243.9	3.83	3288.5	+44.5
63	3748.7	43.46	3788.3	+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-hel1-18, 2026-09-30 07:22:47 → 2026-09-30 08:15:28, 3160 s, peak 4.32 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