fluorene+CN C14H9N

A2_3cf20db4ac · SMILES N#Cc1cccc2c1-c1ccccc1C2 · InChIKey BBMULSUBOPFDIT-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 758 cm⁻¹ (13.2 µm), 60 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-hel1-11
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)

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	75.4	1.82	91.6	+16.2
2	107.1	0.03	118.8	+11.7
3	120.5	5.64	140.7	+20.3
4	173.2	0.33	189.2	+16.0
5	237.8	0.85	249.6	+11.7
6	245.8	5.50	256.3	+10.4
7	279.1	0.40	287.7	+8.7
8	391.5	0.36	397.1	+5.5
9	409.7	6.35	425.9	+16.2
10	438.3	0.75	442.7	+4.5
11	440.4	2.52	449.6	+9.2
12	481.6	0.93	493.1	+11.6
13	527.4	0.53	531.8	+4.4
14	552.1	0.34	553.5	+1.4
15	572.6	0.17	585.3	+12.7
16	594.9	2.14	608.9	+13.9
17	602.6	0.46	612.4	+9.8
18	643.6	0.56	646.9	+3.3
19	690.1	5.68	696.5	+6.4
20	718.4	0.14	732.5	+14.0
21	757.8	60.24	768.5	+10.8
22	790.9	1.35	794.5	+3.6
23	794.2	6.45	805.8	+11.6
24	808.8	13.13	823.1	+14.3
25	842.2	0.31	848.8	+6.6
26	887.6	0.97	903.4	+15.8
27	918.3	0.40	940.4	+22.1
28	949.1	0.27	972.4	+23.3
29	971.5	0.42	989.3	+17.8
30	974.4	0.70	994.2	+19.8
31	983.5	3.02	1009.2	+25.7
32	992.7	0.00	1023.2	+30.5
33	1023.4	1.56	1031.7	+8.3
34	1062.0	1.97	1069.0	+7.0
35	1106.4	4.29	1112.6	+6.2
36	1134.5	0.84	1142.6	+8.1
37	1170.5	0.02	1180.7	+10.2
38	1194.5	2.26	1188.7	-5.8
39	1200.0	2.88	1197.5	-2.5
40	1207.9	0.89	1212.2	+4.3
41	1230.3	2.64	1235.3	+5.1
42	1253.6	1.07	1261.3	+7.7
43	1259.7	10.37	1272.0	+12.3
44	1288.6	3.30	1297.6	+8.9
45	1341.7	10.38	1324.1	-17.5
46	1363.1	11.43	1360.3	-2.7
47	1394.1	3.22	1374.7	-19.4
48	1462.7	29.72	1482.8	+20.0
49	1481.8	5.38	1490.5	+8.7
50	1502.2	20.30	1515.4	+13.3
51	1515.6	1.13	1536.7	+21.2
52	1528.2	0.83	1548.0	+19.8
53	1626.6	4.53	1665.5	+39.0
54	1638.4	0.83	1673.1	+34.6
55	1649.8	4.69	1688.1	+38.2
56	1662.3	0.31	1703.5	+41.2
57	2337.9	31.92	2379.5	+41.6
58	3039.0	12.42	3081.6	+42.5
59	3066.8	9.82	3121.1	+54.3
60	3181.3	3.88	3224.0	+42.8
61	3188.0	6.95	3230.8	+42.8
62	3193.1	14.63	3236.1	+43.0
63	3205.4	13.02	3247.8	+42.4
64	3207.4	27.52	3249.9	+42.5
65	3220.2	13.18	3262.8	+42.7
66	3230.4	4.49	3271.2	+40.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-22 20:39:44 → 2026-09-22 21:52:21, 4356 s, peak 5.4 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