fluorene+NH2 C13H11N

A2_06873ee7ad · SMILES Nc1cccc2c1-c1ccccc1C2 · InChIKey NNHRVRJFHLVIIV-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 687 cm⁻¹ (14.6 µm), 130 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-hel1-11
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)

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	91.8	0.26	105.7	+14.0
2	116.1	1.27	129.7	+13.6
3	197.9	0.72	203.4	+5.5
4	222.3	3.99	234.9	+12.6
5	243.4	4.45	257.6	+14.2
6	300.9	3.49	310.5	+9.6
7	344.5	30.36	357.6	+13.0
8	351.4	0.56	374.0	+22.6
9	410.8	1.40	414.0	+3.2
10	439.2	2.39	448.0	+8.8
11	481.1	1.54	493.8	+12.7
12	529.6	1.11	537.5	+7.9
13	550.0	0.73	554.5	+4.5
14	556.0	15.02	568.5	+12.5
15	573.7	1.68	582.6	+8.9
16	578.1	8.09	588.0	+9.9
17	641.8	2.65	646.3	+4.5
18	686.8	130.40	698.7	+11.9
19	707.9	33.46	722.2	+14.3
20	725.5	67.79	739.7	+14.2
21	751.7	48.49	762.1	+10.4
22	780.8	27.98	795.9	+15.1
23	792.6	3.92	801.7	+9.1
24	803.2	44.25	817.9	+14.7
25	843.3	1.33	850.4	+7.1
26	864.8	5.82	889.8	+25.1
27	880.0	1.26	899.7	+19.7
28	930.8	0.53	956.7	+25.9
29	948.5	0.25	984.9	+36.4
30	973.1	2.83	990.8	+17.7
31	979.5	0.65	1009.0	+29.6
32	1009.7	4.77	1023.1	+13.4
33	1022.0	1.32	1029.9	+8.0
34	1065.9	2.83	1076.6	+10.7
35	1090.5	0.66	1099.2	+8.7
36	1132.2	0.92	1141.5	+9.3
37	1151.2	3.02	1160.5	+9.3
38	1168.1	0.02	1186.0	+17.9
39	1194.1	0.63	1191.4	-2.7
40	1200.7	1.98	1201.3	+0.6
41	1205.1	1.97	1214.3	+9.2
42	1232.1	0.71	1245.0	+12.9
43	1258.5	7.76	1263.5	+5.0
44	1309.3	6.98	1310.6	+1.3
45	1333.6	26.29	1336.1	+2.5
46	1343.8	7.12	1351.4	+7.7
47	1370.7	0.55	1368.1	-2.5
48	1397.4	6.65	1378.5	-18.9
49	1478.6	15.46	1492.3	+13.7
50	1488.7	8.63	1502.4	+13.7
51	1506.5	31.37	1520.0	+13.5
52	1516.2	3.57	1538.1	+21.9
53	1535.5	20.21	1556.2	+20.7
54	1635.6	1.16	1668.0	+32.3
55	1647.7	33.01	1680.4	+32.7
56	1655.9	11.56	1695.3	+39.4
57	1663.2	4.52	1703.9	+40.7
58	1695.8	94.41	1720.0	+24.1
59	3033.2	16.51	3076.8	+43.6
60	3060.7	13.02	3115.8	+55.1
61	3168.0	16.69	3212.0	+44.0
62	3176.2	4.10	3219.7	+43.6
63	3185.3	9.44	3228.9	+43.5
64	3186.1	20.46	3229.6	+43.5
65	3201.7	46.04	3245.0	+43.4
66	3202.7	28.79	3245.8	+43.1
67	3217.4	15.19	3262.1	+44.7
68	3532.1	4.56	3581.6	+49.5
69	3627.6	9.15	3678.7	+51.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 12 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-hel1-11, 2026-09-20 00:48:52 → 2026-09-20 02:02:06, 4393 s, peak 5.49 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