naphthalene+F+COOH C11H7FO2

B_0cf808c510 · SMILES O=C(O)c1ccc(F)c2ccccc12 · InChIKey DEWIOKQDRWFLFW-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

38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1800 cm⁻¹ (5.6 µm), 340 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 — 2026-09-26, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

57 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	10.2	0.00	71.0	+60.8
2	87.4	0.40	103.9	+16.4
3	138.6	0.42	147.8	+9.2
4	186.9	1.89	201.8	+14.8
5	222.1	0.17	233.5	+11.4
6	280.4	2.41	285.4	+5.1
7	324.8	1.61	338.2	+13.4
8	340.6	1.79	344.7	+4.1
9	388.7	5.61	396.6	+7.9
10	423.2	2.84	431.3	+8.1
11	479.0	0.56	488.4	+9.4
12	484.5	1.57	493.1	+8.6
13	554.5	10.99	559.6	+5.1
14	566.6	8.40	581.0	+14.4
15	576.1	24.34	586.3	+10.2
16	631.0	28.76	637.8	+6.7
17	632.0	35.37	650.2	+18.2
18	647.4	47.54	678.1	+30.7
19	722.4	24.93	730.5	+8.0
20	737.7	1.97	746.2	+8.5
21	757.2	19.28	776.6	+19.4
22	781.6	4.62	795.1	+13.5
23	789.6	85.73	807.0	+17.4
24	805.8	2.23	810.7	+4.9
25	856.4	18.31	873.7	+17.3
26	885.1	0.05	898.6	+13.5
27	969.6	0.68	998.3	+28.6
28	982.5	0.78	1013.5	+31.0
29	1002.1	0.01	1015.0	+12.8
30	1004.0	8.67	1030.9	+26.9
31	1061.9	14.11	1069.5	+7.6
32	1080.3	48.83	1088.1	+7.8
33	1133.3	82.10	1145.6	+12.2
34	1191.0	5.30	1188.2	-2.8
35	1198.2	57.60	1201.3	+3.1
36	1210.0	130.56	1226.9	+16.9
37	1237.1	122.20	1248.4	+11.3
38	1282.0	12.89	1282.0	+0.0
39	1302.3	30.57	1304.8	+2.6
40	1362.3	1.17	1355.3	-7.0
41	1391.9	129.14	1398.3	+6.4
42	1409.0	34.62	1424.9	+15.9
43	1435.8	10.68	1450.4	+14.5
44	1479.6	6.23	1486.6	+7.0
45	1508.8	9.96	1531.0	+22.3
46	1568.2	57.03	1596.5	+28.3
47	1628.8	94.95	1663.8	+35.0
48	1655.2	23.82	1679.6	+24.4
49	1680.9	10.71	1723.6	+42.7
50	1800.1	340.48	1833.7	+33.6
51	3190.0	8.42	3232.6	+42.6
52	3205.7	19.64	3248.3	+42.6
53	3227.3	1.85	3269.1	+41.8
54	3229.1	9.14	3272.2	+43.2
55	3239.7	1.94	3283.1	+43.3
56	3286.1	4.84	3330.1	+44.1
57	3682.9	75.45	3723.7	+40.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-26 11:52:10 → 2026-09-26 12:45:05, 3175 s, peak 4.41 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