naphthalene+COOH+OCH3 C12H10O3

B_0b97bd910d · SMILES COc1cc2ccccc2cc1C(=O)O · InChIKey RTBQQRFTCVDODF-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1827 cm⁻¹ (5.5 µm), 432 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-hel1-21
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)

69 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	26.6	1.31	81.3	+54.8
2	76.9	0.42	89.8	+12.9
3	87.5	2.79	105.7	+18.2
4	135.0	1.42	151.1	+16.1
5	179.2	1.03	189.2	+10.1
6	196.6	2.03	204.5	+7.8
7	232.3	0.03	237.5	+5.2
8	264.5	0.11	271.8	+7.3
9	323.8	0.28	335.1	+11.3
10	336.1	0.20	340.5	+4.4
11	357.5	2.58	361.9	+4.4
12	388.4	2.02	396.7	+8.2
13	426.3	1.93	438.4	+12.1
14	467.8	7.15	473.2	+5.4
15	489.1	11.94	492.7	+3.7
16	552.9	1.25	565.0	+12.1
17	581.4	33.82	589.5	+8.1
18	595.1	70.01	618.1	+23.0
19	616.1	7.18	634.3	+18.2
20	642.2	7.20	646.8	+4.6
21	684.4	27.38	703.7	+19.3
22	695.4	42.57	708.9	+13.5
23	754.3	4.35	763.2	+8.9
24	763.8	20.06	773.7	+9.9
25	769.2	2.20	780.8	+11.6
26	788.9	34.16	806.9	+18.0
27	840.5	2.65	850.6	+10.1
28	850.2	28.13	863.6	+13.5
29	883.6	15.11	898.7	+15.1
30	929.8	1.42	936.9	+7.1
31	938.0	3.16	958.8	+20.7
32	961.2	6.51	989.5	+28.3
33	989.9	0.01	1019.0	+29.1
34	1041.8	7.39	1058.3	+16.5
35	1051.0	4.20	1061.3	+10.3
36	1084.2	202.30	1103.8	+19.6
37	1158.2	72.21	1168.0	+9.8
38	1183.6	0.90	1170.4	-13.2
39	1188.6	49.28	1187.1	-1.5
40	1199.2	184.42	1217.7	+18.5
41	1215.9	30.99	1219.6	+3.7
42	1236.5	53.06	1241.3	+4.7
43	1275.2	45.19	1283.6	+8.4
44	1305.8	77.74	1314.2	+8.4
45	1313.8	31.75	1319.3	+5.4
46	1370.3	54.75	1383.0	+12.8
47	1376.8	76.96	1399.7	+22.9
48	1413.9	42.84	1402.8	-11.2
49	1426.4	4.82	1431.1	+4.7
50	1481.2	35.34	1490.8	+9.6
51	1501.5	28.41	1517.6	+16.1
52	1521.9	6.15	1530.0	+8.1
53	1523.8	57.63	1535.3	+11.5
54	1533.4	14.85	1542.6	+9.2
55	1555.0	23.09	1583.9	+28.9
56	1622.6	8.11	1654.0	+31.3
57	1655.5	69.03	1682.9	+27.3
58	1684.3	104.40	1731.0	+46.7
59	1826.8	431.66	1862.3	+35.5
60	3027.8	49.72	3063.6	+35.8
61	3088.2	40.77	3136.2	+48.0
62	3165.6	21.73	3208.4	+42.8
63	3178.7	4.68	3222.0	+43.3
64	3184.0	0.54	3227.4	+43.4
65	3196.5	28.70	3239.7	+43.2
66	3210.0	30.95	3252.6	+42.7
67	3224.0	10.46	3268.9	+44.9
68	3230.2	0.08	3274.3	+44.1
69	3702.2	76.90	3742.5	+40.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 8 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-25 21:14:06 → 2026-09-25 22:47:22, 5595 s, peak 5.79 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