naphthalene+CHO+COOH C12H8O3

B_67a14c45e8 · SMILES O=C(O)C(=O)c1ccc2ccccc2c1 · InChIKey UQQMNAKUWQWIMD-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 1178 cm⁻¹ (8.5 µm), 262 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	31.4	1.93	57.9	+26.5
2	39.6	2.01	80.7	+41.1
3	89.2	0.71	105.7	+16.5
4	134.7	0.27	146.1	+11.4
5	185.4	1.17	195.3	+9.8
6	222.2	5.68	229.1	+6.9
7	230.1	0.82	245.0	+14.9
8	295.7	2.79	305.9	+10.3
9	357.7	2.07	365.7	+8.0
10	376.2	0.83	392.5	+16.3
11	407.9	0.31	418.7	+10.7
12	452.5	5.86	462.9	+10.5
13	491.1	8.93	496.0	+4.9
14	508.1	1.45	519.4	+11.2
15	525.5	0.79	529.5	+4.0
16	592.1	55.52	600.0	+7.8
17	620.1	31.13	636.9	+16.8
18	637.1	19.42	649.5	+12.4
19	645.6	22.10	657.8	+12.1
20	681.7	122.09	701.7	+20.0
21	719.8	55.59	738.0	+18.2
22	763.5	43.85	773.8	+10.3
23	782.7	1.69	791.9	+9.2
24	784.1	0.36	796.3	+12.2
25	819.8	20.96	834.4	+14.6
26	843.6	11.50	853.7	+10.1
27	849.0	5.75	862.5	+13.5
28	888.5	9.16	903.7	+15.1
29	949.2	3.58	960.1	+10.9
30	952.6	16.54	971.0	+18.4
31	971.0	7.98	996.0	+24.9
32	980.1	2.00	1006.6	+26.5
33	997.7	0.13	1026.0	+28.3
34	1032.5	69.75	1044.6	+12.1
35	1050.8	10.70	1059.2	+8.4
36	1154.6	233.05	1161.5	+7.0
37	1178.0	261.73	1166.1	-12.0
38	1190.0	1.02	1194.3	+4.4
39	1197.6	4.28	1198.5	+0.9
40	1233.2	19.37	1238.2	+5.0
41	1258.0	13.54	1269.0	+11.0
42	1296.2	28.22	1303.8	+7.5
43	1298.9	13.11	1308.0	+9.1
44	1394.8	22.99	1392.2	-2.6
45	1405.4	10.51	1405.0	-0.3
46	1415.9	6.48	1430.2	+14.2
47	1425.8	13.38	1439.2	+13.3
48	1483.8	6.55	1498.2	+14.4
49	1514.5	16.79	1527.2	+12.6
50	1560.4	8.20	1586.4	+26.0
51	1617.8	15.79	1649.7	+31.8
52	1650.8	51.08	1679.8	+29.0
53	1679.6	61.10	1727.1	+47.5
54	1765.5	197.27	1802.9	+37.3
55	1824.4	223.74	1859.9	+35.5
56	3182.7	0.78	3225.6	+42.9
57	3187.8	3.10	3231.0	+43.2
58	3190.0	7.90	3232.8	+42.7
59	3200.0	28.80	3242.6	+42.6
60	3211.3	6.04	3254.4	+43.1
61	3212.7	22.90	3255.6	+42.8
62	3248.5	2.27	3292.6	+44.2
63	3672.9	67.53	3713.6	+40.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-30 14:31:06 → 2026-09-30 15:40:39, 4173 s, peak 4.9 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