anthracene+F C14H9F

A2_25fed68b27 · SMILES Fc1ccc2cc3ccccc3cc2c1 · InChIKey PTDCKZPDRHRAEF-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 1695 cm⁻¹ (5.9 µm), 90 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 — 2026-09-21, ubuntu-32gb-hel1-9
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	71.3	0.04	82.5	+11.1
2	116.5	0.52	124.5	+8.0
3	193.3	0.58	202.8	+9.5
4	199.5	0.20	205.4	+6.0
5	259.5	0.07	271.3	+11.8
6	331.9	2.01	337.4	+5.5
7	342.4	0.06	351.8	+9.4
8	375.1	1.29	378.3	+3.3
9	402.8	0.08	414.6	+11.8
10	455.5	2.55	462.2	+6.7
11	481.1	7.07	485.0	+3.9
12	485.4	4.90	489.3	+3.9
13	508.8	4.25	513.0	+4.2
14	544.4	0.06	557.5	+13.1
15	587.3	11.82	590.1	+2.9
16	618.5	1.03	636.0	+17.5
17	636.5	0.54	640.0	+3.5
18	662.9	0.00	666.1	+3.2
19	736.4	1.74	750.0	+13.6
20	758.5	37.97	765.5	+7.0
21	767.9	1.34	774.8	+7.0
22	775.6	0.10	787.5	+11.9
23	786.9	8.19	791.9	+5.1
24	815.0	8.39	831.5	+16.5
25	849.2	4.14	855.8	+6.6
26	849.8	0.62	861.8	+12.0
27	864.5	0.15	879.3	+14.7
28	897.5	68.31	918.7	+21.2
29	914.2	0.85	929.5	+15.3
30	922.4	1.74	933.2	+10.8
31	957.8	0.04	989.4	+31.6
32	961.7	4.81	993.5	+31.8
33	990.4	0.01	1001.3	+10.9
34	992.5	13.96	1020.3	+27.9
35	1038.3	1.37	1047.9	+9.6
36	1135.4	2.86	1125.6	-9.8
37	1168.1	13.25	1149.7	-18.3
38	1177.7	3.55	1174.1	-3.6
39	1196.8	7.80	1200.8	+4.0
40	1208.6	39.17	1213.3	+4.7
41	1237.2	55.79	1245.5	+8.3
42	1290.9	18.49	1298.9	+8.0
43	1306.3	0.38	1311.3	+5.0
44	1312.0	36.31	1320.4	+8.4
45	1334.2	7.48	1341.6	+7.5
46	1389.9	9.42	1359.7	-30.2
47	1401.8	1.50	1410.7	+8.9
48	1434.2	0.21	1449.1	+14.8
49	1450.3	6.38	1470.0	+19.7
50	1485.5	3.22	1503.5	+18.0
51	1510.8	41.04	1527.5	+16.7
52	1536.3	26.44	1559.9	+23.6
53	1598.7	6.83	1629.6	+30.9
54	1612.0	2.29	1642.2	+30.1
55	1645.3	11.11	1671.2	+25.9
56	1685.4	14.30	1728.3	+42.9
57	1694.9	89.90	1739.6	+44.7
58	3173.7	8.26	3218.6	+44.9
59	3176.8	1.86	3221.4	+44.6
60	3178.4	12.37	3221.7	+43.2
61	3182.6	0.07	3225.9	+43.3
62	3190.8	10.20	3233.9	+43.1
63	3196.2	34.70	3239.3	+43.1
64	3209.1	37.54	3251.9	+42.8
65	3215.0	6.34	3257.6	+42.6
66	3224.1	8.34	3266.5	+42.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-9, 2026-09-21 21:43:16 → 2026-09-21 23:00:26, 4630 s, peak 5.35 GB, deck 97ed2d67c66b
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