fluorene+NH2 C13H11N

A2_05f5ff045c · SMILES Nc1ccc2c(c1)Cc1ccccc1-2 · InChIKey CFRFHWQYWJMEJN-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 639 cm⁻¹ (15.7 µm), 310 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 — 2026-09-20, ubuntu-32gb-hel1-10
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

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)

69 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	75.9	1.30	88.9	+13.0
2	135.3	0.38	150.7	+15.4
3	188.0	0.64	194.3	+6.3
4	207.8	2.57	218.3	+10.4
5	242.7	5.06	262.9	+20.2
6	291.0	20.98	318.5	+27.5
7	340.7	0.10	345.1	+4.4
8	342.4	3.84	354.0	+11.5
9	407.7	1.74	412.6	+4.9
10	431.4	8.41	444.0	+12.5
11	440.7	0.26	450.3	+9.6
12	514.5	1.35	518.1	+3.5
13	517.0	14.17	530.7	+13.7
14	554.7	12.83	559.5	+4.8
15	582.3	154.85	590.4	+8.2
16	594.0	7.46	603.6	+9.6
17	638.9	310.16	652.2	+13.3
18	660.9	2.28	665.0	+4.1
19	712.8	6.13	729.3	+16.6
20	734.7	6.95	740.9	+6.2
21	747.0	21.72	761.0	+14.0
22	777.3	0.49	785.1	+7.9
23	782.5	41.53	798.0	+15.5
24	826.1	22.74	845.6	+19.6
25	839.1	0.83	847.1	+8.1
26	856.3	16.94	874.3	+18.1
27	876.5	1.01	901.1	+24.6
28	927.1	0.06	956.7	+29.6
29	931.1	0.18	964.1	+33.0
30	953.9	2.14	964.3	+10.4
31	973.4	1.44	992.1	+18.7
32	976.7	2.34	1008.0	+31.3
33	1022.3	0.28	1030.8	+8.5
34	1056.7	4.23	1067.1	+10.4
35	1110.0	1.28	1118.0	+8.1
36	1129.7	1.34	1139.8	+10.1
37	1154.1	22.20	1160.3	+6.2
38	1168.2	0.03	1179.6	+11.4
39	1178.3	2.38	1186.5	+8.2
40	1189.8	0.60	1190.1	+0.3
41	1208.1	4.37	1219.6	+11.5
42	1235.1	0.66	1246.5	+11.4
43	1255.7	10.42	1257.4	+1.8
44	1319.3	53.63	1318.2	-1.1
45	1335.3	0.35	1330.3	-5.0
46	1346.2	16.03	1345.4	-0.8
47	1366.2	33.05	1365.3	-0.9
48	1399.6	15.95	1388.8	-10.8
49	1481.6	5.74	1494.9	+13.2
50	1491.8	6.38	1506.3	+14.6
51	1508.3	61.69	1523.1	+14.8
52	1523.6	6.22	1542.0	+18.4
53	1539.8	32.46	1565.1	+25.3
54	1635.7	11.80	1666.2	+30.5
55	1638.3	4.26	1671.8	+33.5
56	1664.4	40.00	1703.2	+38.8
57	1675.1	43.70	1706.7	+31.7
58	1694.3	136.57	1721.9	+27.6
59	3033.7	18.45	3077.3	+43.6
60	3060.9	14.00	3116.2	+55.3
61	3167.0	26.00	3211.2	+44.2
62	3171.9	20.15	3216.1	+44.1
63	3173.8	6.94	3217.5	+43.7
64	3180.1	4.41	3223.9	+43.8
65	3191.5	11.68	3235.3	+43.9
66	3192.9	42.80	3236.5	+43.6
67	3205.0	38.66	3248.0	+43.0
68	3545.7	16.46	3594.7	+49.0
69	3644.5	7.61	3694.3	+49.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-10, 2026-09-20 00:56:38 → 2026-09-20 02:04:21, 4063 s, peak 5.02 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