anthracene+F C14H9F

A2_2e2d3e4196 · SMILES Fc1c2ccccc2cc2ccccc12 · InChIKey RDXADDJRENGLRQ-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

34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1397 cm⁻¹ (7.2 µm), 81 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 — 2026-09-22, ubuntu-32gb-hel1-9
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.

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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	85.9	0.95	98.5	+12.6
2	125.8	0.00	128.5	+2.6
3	174.4	0.00	179.8	+5.5
4	228.9	2.05	231.7	+2.8
5	238.2	0.00	252.1	+13.9
6	290.7	1.36	293.0	+2.3
7	309.8	0.01	318.6	+8.8
8	398.9	0.06	400.5	+1.6
9	410.2	1.70	419.8	+9.6
10	429.6	0.00	434.1	+4.5
11	481.3	0.00	486.8	+5.5
12	505.5	0.00	517.1	+11.6
13	531.1	3.37	533.9	+2.8
14	569.4	7.54	581.0	+11.6
15	580.5	0.10	584.8	+4.3
16	612.7	13.06	627.0	+14.3
17	625.5	7.64	630.1	+4.6
18	652.9	1.64	657.4	+4.4
19	709.2	0.70	714.4	+5.1
20	749.8	0.00	758.8	+9.0
21	751.9	47.09	763.8	+12.0
22	775.4	0.00	784.1	+8.7
23	778.1	12.72	796.1	+18.1
24	857.5	16.99	871.9	+14.4
25	871.3	0.00	879.0	+7.7
26	876.5	0.32	885.0	+8.5
27	881.6	0.02	888.5	+6.9
28	889.2	22.93	910.6	+21.3
29	946.3	1.22	950.3	+4.0
30	962.4	0.00	994.0	+31.6
31	964.9	2.57	996.6	+31.7
32	992.7	0.00	1021.1	+28.5
33	993.6	0.00	1021.8	+28.2
34	1040.6	0.34	1049.5	+8.9
35	1041.6	4.94	1050.7	+9.1
36	1097.0	50.81	1104.9	+7.9
37	1136.8	0.29	1135.0	-1.8
38	1181.5	0.00	1150.8	-30.8
39	1196.2	0.00	1195.1	-1.1
40	1205.0	1.98	1205.3	+0.3
41	1213.5	0.09	1210.3	-3.1
42	1260.2	0.45	1257.8	-2.4
43	1300.6	5.04	1308.0	+7.4
44	1319.3	6.58	1327.8	+8.5
45	1381.8	4.30	1339.3	-42.5
46	1396.8	81.18	1412.4	+15.6
47	1423.7	7.57	1430.6	+6.8
48	1428.0	0.21	1440.2	+12.2
49	1458.4	43.96	1477.4	+18.9
50	1495.0	6.52	1503.1	+8.2
51	1502.3	1.42	1520.2	+17.9
52	1535.3	7.83	1557.1	+21.8
53	1592.1	0.62	1623.6	+31.5
54	1611.0	13.89	1642.4	+31.4
55	1638.5	4.72	1662.6	+24.1
56	1686.1	5.79	1720.8	+34.7
57	1686.5	13.40	1739.2	+52.8
58	3179.8	0.81	3224.3	+44.5
59	3181.6	0.02	3224.9	+43.3
60	3184.4	4.95	3227.4	+43.0
61	3193.5	0.58	3236.4	+42.9
62	3193.9	34.79	3236.7	+42.8
63	3206.3	32.58	3249.2	+42.9
64	3206.8	28.65	3249.6	+42.8
65	3224.3	20.29	3267.6	+43.3
66	3225.1	8.90	3268.3	+43.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-22 18:31:35 → 2026-09-22 19:48:33, 4617 s, peak 5.51 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