naphthalene+F+CF3 C11H6F4

B_0d73312a78 · SMILES Fc1cc(C(F)(F)F)c2ccccc2c1 · InChIKey VGXWOVZPUWOICX-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1180 cm⁻¹ (8.5 µm), 253 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-hel1-21
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	72.1	0.11	90.3	+18.2
2	90.8	0.03	106.0	+15.2
3	130.8	0.00	141.9	+11.1
4	162.7	1.48	166.4	+3.7
5	194.8	0.57	202.1	+7.3
6	258.5	0.49	262.6	+4.1
7	299.8	0.74	310.0	+10.2
8	325.0	0.47	327.6	+2.6
9	332.6	0.31	341.9	+9.3
10	359.6	1.24	363.7	+4.1
11	443.7	3.22	447.1	+3.3
12	447.9	1.92	456.2	+8.4
13	483.3	2.91	488.2	+4.9
14	514.7	6.37	521.6	+6.9
15	520.8	1.38	525.7	+4.9
16	535.5	0.02	545.5	+10.0
17	616.2	0.62	621.5	+5.3
18	616.7	1.69	630.8	+14.2
19	643.7	11.58	646.7	+3.0
20	670.8	0.79	682.7	+11.9
21	709.5	23.56	714.2	+4.8
22	764.3	18.28	773.0	+8.7
23	770.9	2.85	775.8	+4.9
24	783.0	9.38	797.9	+14.9
25	866.4	5.32	878.6	+12.3
26	871.3	3.77	883.5	+12.3
27	884.3	50.15	900.7	+16.4
28	903.4	1.22	921.0	+17.6
29	953.0	47.43	960.0	+7.0
30	957.2	0.19	987.2	+30.0
31	993.6	0.84	1020.7	+27.1
32	1021.5	27.83	1028.3	+6.8
33	1066.4	0.38	1074.2	+7.8
34	1156.5	22.12	1161.4	+4.9
35	1180.0	252.91	1167.9	-12.1
36	1186.5	14.37	1205.2	+18.7
37	1196.1	99.02	1206.7	+10.6
38	1207.0	37.47	1209.8	+2.8
39	1223.2	93.48	1235.2	+12.0
40	1255.8	135.99	1254.3	-1.5
41	1292.9	76.28	1296.7	+3.9
42	1346.9	123.70	1350.7	+3.8
43	1395.7	28.48	1398.7	+3.0
44	1408.7	12.92	1417.1	+8.4
45	1449.1	64.97	1457.7	+8.6
46	1486.9	29.55	1501.8	+14.9
47	1506.6	26.71	1524.6	+18.0
48	1567.8	20.99	1596.3	+28.6
49	1643.2	0.94	1676.6	+33.4
50	1670.9	28.35	1698.2	+27.2
51	1689.1	46.27	1732.8	+43.7
52	3185.5	1.28	3228.6	+43.1
53	3197.1	14.36	3239.8	+42.7
54	3211.1	23.46	3253.6	+42.5
55	3217.4	3.84	3259.9	+42.5
56	3245.2	4.28	3288.4	+43.2
57	3250.9	0.43	3293.7	+42.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 18 cm⁻¹; wb97x max |Δω| 12 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 23:35:26 → 2026-09-26 00:41:48, 3981 s, peak 5.11 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