naphthalene+OH+OCH3 C11H10O2

B_50677ef8ba · SMILES COc1cccc2c(O)cccc12 · InChIKey WLZPYTDCBHITRF-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 1302 cm⁻¹ (7.7 µm), 203 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	69.5	5.17	91.2	+21.7
2	103.3	1.13	136.2	+32.9
3	168.2	16.16	190.3	+22.1
4	186.9	22.49	209.0	+22.1
5	209.0	6.61	227.1	+18.1
6	237.4	50.50	284.3	+46.9
7	263.5	0.12	294.7	+31.2
8	308.8	6.41	325.9	+17.1
9	338.4	12.57	355.2	+16.8
10	351.9	1.70	358.5	+6.6
11	470.8	1.51	475.3	+4.5
12	475.5	0.21	490.4	+14.9
13	519.2	5.58	523.7	+4.5
14	527.5	1.61	542.0	+14.5
15	544.6	5.05	550.3	+5.7
16	580.8	16.19	588.0	+7.2
17	597.6	1.39	611.4	+13.8
18	675.7	5.87	692.5	+16.8
19	684.6	0.85	693.5	+8.8
20	726.4	8.68	736.2	+9.8
21	778.6	66.70	795.4	+16.8
22	791.9	8.33	795.9	+4.0
23	814.9	13.58	834.4	+19.6
24	852.3	6.51	876.9	+24.6
25	868.8	1.58	878.4	+9.6
26	896.7	1.50	922.0	+25.4
27	923.4	19.27	933.2	+9.8
28	940.9	0.50	978.4	+37.5
29	968.8	0.58	1002.6	+33.9
30	1074.7	32.92	1085.2	+10.5
31	1107.0	86.02	1120.4	+13.4
32	1115.5	10.45	1121.6	+6.1
33	1185.0	98.72	1189.9	+4.9
34	1185.4	11.05	1196.3	+10.9
35	1194.1	6.87	1197.7	+3.7
36	1213.1	4.38	1220.4	+7.2
37	1223.0	38.45	1224.6	+1.6
38	1250.0	72.85	1241.9	-8.1
39	1253.8	14.68	1267.8	+14.0
40	1301.6	203.03	1318.0	+16.4
41	1319.2	30.52	1323.3	+4.1
42	1407.5	31.26	1406.5	-1.0
43	1417.9	3.88	1426.7	+8.8
44	1461.1	191.36	1471.0	+9.9
45	1475.0	10.17	1488.7	+13.7
46	1501.5	4.01	1510.9	+9.4
47	1517.9	1.26	1532.7	+14.8
48	1520.1	5.70	1534.9	+14.9
49	1534.9	41.38	1545.6	+10.7
50	1570.0	142.14	1599.4	+29.4
51	1637.4	8.96	1669.1	+31.7
52	1659.0	50.36	1685.5	+26.5
53	1686.8	2.75	1729.6	+42.8
54	3027.6	59.98	3063.9	+36.3
55	3087.7	41.40	3136.0	+48.3
56	3159.0	23.35	3202.1	+43.2
57	3165.8	12.83	3213.2	+47.5
58	3192.3	15.34	3235.4	+43.1
59	3197.5	25.97	3241.2	+43.8
60	3216.3	12.44	3259.3	+43.1
61	3230.7	12.62	3275.6	+44.8
62	3240.1	5.32	3284.0	+43.9
63	3772.1	28.84	3812.2	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 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 03:32:59 → 2026-09-30 04:30:10, 3431 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