fluorene+CONH2 C14H11NO

A2_20d3215ce3 · SMILES NC(=O)C1c2ccccc2-c2ccccc21 · InChIKey NMLCQSAJFUXACX-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1816 cm⁻¹ (5.5 µm), 230 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-hel1-12
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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

75 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	35.3	6.98	72.4	+37.2
2	67.2	1.53	86.8	+19.5
3	104.5	2.54	111.4	+7.0
4	107.5	2.68	119.2	+11.7
5	149.5	3.39	160.2	+10.7
6	203.2	177.93	211.7	+8.5
7	206.4	1.12	276.8	+70.5
8	281.9	3.19	292.3	+10.4
9	293.4	0.51	302.6	+9.2
10	353.9	2.57	363.2	+9.3
11	422.0	0.44	426.2	+4.2
12	431.2	2.65	440.1	+8.8
13	452.7	0.14	458.7	+6.0
14	485.5	0.82	497.6	+12.1
15	505.7	1.28	513.0	+7.2
16	528.3	3.97	538.5	+10.2
17	575.0	0.04	587.0	+12.0
18	610.2	20.23	619.6	+9.4
19	611.9	16.33	621.4	+9.5
20	636.3	10.62	640.1	+3.9
21	681.5	8.82	689.9	+8.5
22	726.0	2.32	737.8	+11.9
23	731.3	3.98	745.8	+14.6
24	757.3	43.30	766.1	+8.9
25	759.0	41.20	773.4	+14.3
26	773.8	2.66	780.2	+6.4
27	799.4	0.15	812.5	+13.1
28	860.5	0.55	877.3	+16.8
29	874.0	0.79	889.2	+15.3
30	893.5	0.83	914.3	+20.8
31	901.3	1.91	919.5	+18.1
32	935.8	0.33	951.4	+15.6
33	939.2	0.19	968.3	+29.0
34	944.8	0.50	974.8	+30.0
35	978.1	0.02	1009.1	+31.1
36	980.6	0.00	1013.0	+32.4
37	1026.2	1.21	1034.2	+8.0
38	1056.6	0.60	1066.3	+9.7
39	1061.6	4.24	1071.0	+9.3
40	1094.8	5.85	1111.2	+16.4
41	1124.9	2.23	1133.4	+8.5
42	1138.4	0.08	1149.2	+10.8
43	1182.9	0.53	1183.6	+0.7
44	1190.2	0.38	1187.7	-2.5
45	1196.6	1.50	1201.1	+4.5
46	1207.7	1.57	1219.1	+11.4
47	1214.1	4.93	1230.3	+16.2
48	1254.0	63.38	1258.5	+4.6
49	1270.3	15.85	1281.5	+11.1
50	1326.5	27.65	1321.5	-5.0
51	1333.0	0.11	1334.6	+1.6
52	1352.6	22.56	1340.7	-12.0
53	1371.0	119.41	1380.2	+9.2
54	1396.5	0.33	1404.5	+7.9
55	1493.3	12.57	1507.8	+14.5
56	1498.6	20.77	1510.0	+11.4
57	1526.0	6.70	1542.3	+16.3
58	1528.1	1.88	1553.4	+25.3
59	1638.2	0.33	1660.4	+22.3
60	1642.0	46.88	1669.7	+27.8
61	1642.5	77.31	1676.6	+34.1
62	1662.2	3.07	1701.1	+39.0
63	1665.8	3.19	1710.8	+45.0
64	1816.3	230.09	1846.5	+30.2
65	3011.3	21.39	3066.7	+55.3
66	3180.2	3.18	3223.5	+43.3
67	3180.9	1.59	3224.0	+43.0
68	3187.1	4.16	3230.6	+43.5
69	3188.5	2.98	3231.7	+43.2
70	3196.8	3.91	3240.1	+43.3
71	3197.9	54.65	3240.8	+42.9
72	3208.3	60.23	3251.0	+42.7
73	3208.6	6.04	3251.3	+42.7
74	3586.7	39.29	3635.1	+48.4
75	3713.1	27.93	3761.7	+48.7

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-hel1-12, 2026-09-21 04:33:44 → 2026-09-21 06:18:09, 6265 s, peak 6.35 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