dibenzofuran+CN C13H7NO

A2_1f52b56b90 · SMILES N#Cc1cccc2oc3ccccc3c12 · InChIKey FRGBHEOXVTVYHI-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1231 cm⁻¹ (8.1 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 — 2026-09-21, ubuntu-32gb-hel1-10
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)

60 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	87.5	3.98	103.1	+15.6
2	112.4	4.85	123.0	+10.6
3	113.4	0.74	124.5	+11.1
4	181.9	0.55	197.8	+16.0
5	243.4	1.37	256.4	+13.0
6	295.6	0.39	306.9	+11.3
7	319.3	0.29	331.7	+12.4
8	401.6	1.26	405.6	+4.0
9	416.0	5.17	433.0	+17.0
10	450.0	0.55	453.5	+3.5
11	451.4	3.24	460.4	+9.0
12	535.1	0.58	541.0	+6.0
13	553.2	1.70	565.6	+12.5
14	568.2	4.01	572.1	+3.8
15	576.4	0.15	591.4	+15.1
16	613.9	0.57	627.2	+13.3
17	633.9	2.01	650.4	+16.5
18	669.6	0.71	674.0	+4.5
19	691.8	1.71	697.9	+6.0
20	731.6	14.18	749.0	+17.4
21	763.8	39.37	781.1	+17.3
22	774.8	6.43	787.8	+13.0
23	801.2	42.08	809.8	+8.5
24	803.6	3.65	820.3	+16.7
25	864.7	14.17	871.5	+6.8
26	876.3	0.16	891.7	+15.4
27	909.2	0.18	939.0	+29.9
28	949.0	1.76	974.1	+25.1
29	968.5	0.55	999.2	+30.7
30	986.0	0.01	1017.1	+31.2
31	1018.0	19.58	1030.3	+12.3
32	1023.3	3.56	1031.5	+8.3
33	1048.0	11.34	1056.5	+8.5
34	1093.7	7.41	1101.6	+7.9
35	1138.5	12.56	1146.0	+7.5
36	1185.9	4.61	1185.9	-0.0
37	1196.8	2.02	1195.6	-1.2
38	1230.9	60.17	1238.7	+7.9
39	1256.4	21.90	1271.0	+14.6
40	1286.0	23.38	1288.7	+2.7
41	1289.3	41.89	1307.7	+18.4
42	1336.2	8.31	1334.9	-1.3
43	1375.7	27.03	1345.8	-30.0
44	1406.6	7.17	1383.9	-22.7
45	1463.8	41.46	1480.3	+16.5
46	1498.3	44.18	1510.6	+12.3
47	1522.2	12.66	1539.6	+17.4
48	1537.4	0.62	1559.6	+22.2
49	1627.4	7.14	1664.4	+37.0
50	1642.7	0.23	1674.9	+32.3
51	1652.2	7.08	1688.2	+35.9
52	1680.7	8.73	1724.4	+43.7
53	2340.4	28.19	2381.9	+41.5
54	3195.4	2.63	3237.8	+42.3
55	3206.8	4.01	3248.8	+42.0
56	3209.1	13.47	3251.1	+42.0
57	3223.6	4.80	3265.2	+41.6
58	3224.3	5.41	3265.4	+41.0
59	3229.6	11.91	3271.1	+41.5
60	3231.7	3.05	3273.2	+41.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-10, 2026-09-20 23:41:38 → 2026-09-21 00:45:51, 3853 s, peak 4.92 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