fluorene+Cl C13H9Cl

A2_3058513f57 · SMILES Clc1cccc2c1Cc1ccccc1-2 · InChIKey MYZIJBJPIHILLG-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 773 cm⁻¹ (12.9 µm), 76 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

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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	83.2	0.00	97.2	+13.9
2	112.1	0.49	121.9	+9.9
3	151.1	0.67	157.6	+6.6
4	204.1	0.40	221.0	+16.9
5	255.0	5.57	270.9	+15.9
6	266.7	0.14	271.7	+5.0
7	279.9	0.03	286.9	+7.0
8	393.1	3.00	398.0	+5.0
9	434.1	1.86	440.9	+6.9
10	442.3	1.95	447.6	+5.4
11	483.9	0.89	495.5	+11.7
12	513.0	0.22	527.4	+14.4
13	541.7	0.54	545.9	+4.2
14	565.3	1.15	569.5	+4.2
15	591.8	0.91	607.1	+15.3
16	639.2	4.58	643.0	+3.8
17	683.6	15.12	689.4	+5.8
18	704.2	2.31	720.8	+16.6
19	743.1	3.86	754.2	+11.1
20	773.0	76.15	785.1	+12.1
21	801.3	12.73	811.2	+9.9
22	808.5	4.30	823.3	+14.8
23	832.0	8.70	840.2	+8.2
24	859.7	12.38	868.2	+8.5
25	879.9	0.17	898.2	+18.3
26	898.0	0.02	930.3	+32.3
27	933.8	0.09	956.9	+23.0
28	961.8	0.08	985.5	+23.7
29	974.5	2.04	998.8	+24.4
30	982.7	0.10	1013.6	+30.9
31	1043.5	15.43	1055.2	+11.7
32	1059.7	14.81	1068.4	+8.8
33	1089.0	3.08	1100.7	+11.7
34	1130.5	2.64	1138.9	+8.4
35	1167.1	0.09	1178.7	+11.5
36	1170.5	25.49	1179.2	+8.7
37	1189.1	0.58	1184.2	-4.9
38	1204.8	7.13	1208.5	+3.7
39	1205.1	4.72	1213.5	+8.4
40	1221.9	1.63	1232.5	+10.6
41	1247.2	2.49	1248.6	+1.4
42	1313.2	2.45	1308.4	-4.8
43	1334.2	0.81	1328.9	-5.3
44	1362.1	11.78	1355.6	-6.6
45	1389.1	0.79	1375.6	-13.5
46	1467.5	12.69	1486.9	+19.3
47	1481.7	3.97	1490.5	+8.8
48	1496.2	42.96	1510.0	+13.8
49	1518.0	0.86	1537.6	+19.6
50	1523.5	5.03	1544.9	+21.4
51	1623.1	37.87	1659.2	+36.1
52	1639.3	0.21	1672.3	+33.1
53	1657.7	14.83	1699.8	+42.1
54	1666.4	0.25	1710.1	+43.7
55	3042.4	7.49	3085.4	+43.0
56	3069.4	7.73	3124.0	+54.6
57	3179.6	4.11	3222.7	+43.1
58	3185.2	3.02	3228.5	+43.3
59	3189.9	6.22	3232.9	+43.0
60	3196.4	24.98	3239.4	+43.0
61	3205.7	20.56	3248.7	+43.0
62	3208.6	32.24	3251.1	+42.5
63	3224.0	6.61	3266.4	+42.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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 21:10:03 → 2026-09-22 22:20:52, 4248 s, peak 5.17 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