naphthalene+CHO+OCH3 C12H10O2

B_14706606cd · SMILES COc1cccc2cc(C=O)ccc12 · InChIKey GRSJJQKJOXOGJA-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 1796 cm⁻¹ (5.6 µm), 339 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 — 2026-09-27, 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)

66 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	67.5	0.35	77.0	+9.5
2	96.5	6.72	118.0	+21.6
3	133.9	0.76	145.9	+12.0
4	147.4	2.14	156.0	+8.6
5	179.5	6.18	195.0	+15.5
6	241.0	9.92	245.3	+4.3
7	243.5	1.75	250.7	+7.2
8	294.1	0.54	302.8	+8.6
9	302.1	2.45	305.1	+3.1
10	331.2	0.15	336.5	+5.3
11	363.6	1.70	369.2	+5.6
12	435.9	1.50	442.6	+6.7
13	481.0	6.05	484.9	+3.9
14	505.0	1.02	517.9	+12.9
15	526.4	5.16	531.9	+5.5
16	588.6	4.48	593.6	+5.1
17	608.8	1.24	619.9	+11.0
18	640.4	7.77	645.8	+5.4
19	648.3	1.91	662.6	+14.3
20	736.5	2.96	745.0	+8.5
21	759.8	15.40	769.0	+9.2
22	779.0	52.30	785.4	+6.4
23	806.7	25.30	821.3	+14.5
24	843.6	2.49	850.8	+7.2
25	855.5	31.55	868.8	+13.3
26	872.9	2.66	890.6	+17.7
27	912.6	8.64	926.8	+14.1
28	953.1	2.08	963.0	+9.9
29	966.4	1.17	1002.2	+35.7
30	993.2	0.02	1022.1	+29.0
31	1020.1	2.56	1032.4	+12.3
32	1030.2	0.23	1048.2	+18.0
33	1105.2	19.91	1109.2	+4.0
34	1135.9	137.02	1146.5	+10.6
35	1178.9	1.45	1183.4	+4.4
36	1185.4	0.92	1189.1	+3.6
37	1194.1	32.28	1191.2	-2.9
38	1210.3	17.66	1216.0	+5.7
39	1230.7	3.86	1234.2	+3.5
40	1267.8	21.33	1264.7	-3.1
41	1288.7	94.49	1296.0	+7.3
42	1310.4	138.74	1318.5	+8.1
43	1387.0	43.16	1384.4	-2.5
44	1403.0	19.72	1405.1	+2.1
45	1423.0	61.18	1431.5	+8.5
46	1449.3	5.63	1452.3	+3.1
47	1481.5	39.29	1493.4	+11.9
48	1504.0	1.49	1511.7	+7.7
49	1515.1	18.98	1530.3	+15.2
50	1520.6	6.12	1531.4	+10.8
51	1534.2	37.13	1536.0	+1.8
52	1559.2	48.45	1589.0	+29.8
53	1633.8	47.79	1665.8	+32.0
54	1655.3	38.22	1681.0	+25.8
55	1680.5	19.73	1728.0	+47.5
56	1796.1	339.21	1830.3	+34.2
57	2904.7	146.08	2955.8	+51.1
58	3030.1	58.70	3065.8	+35.7
59	3091.2	39.30	3139.1	+47.9
60	3162.1	20.85	3204.9	+42.8
61	3171.7	9.14	3215.9	+44.2
62	3188.1	2.20	3230.8	+42.8
63	3204.8	26.37	3247.4	+42.7
64	3217.4	0.36	3260.4	+42.9
65	3230.7	12.35	3274.9	+44.2
66	3235.2	4.95	3278.8	+43.6

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-hel1-16, 2026-09-27 02:59:13 → 2026-09-27 04:05:48, 3994 s, peak 4.77 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