acridine+ethynyl C15H9N

A2_1a3e9f41ee · SMILES C#Cc1ccc2nc3ccccc3cc2c1 · InChIKey GVMKUQWYAOVGEW-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 3495 cm⁻¹ (2.9 µm), 105 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-hel1-9
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	59.3	0.16	69.4	+10.1
2	110.5	0.55	123.6	+13.1
3	117.6	0.44	132.3	+14.7
4	149.7	0.11	162.0	+12.3
5	242.7	1.04	252.0	+9.3
6	253.2	0.02	270.5	+17.3
7	284.1	3.63	293.7	+9.6
8	344.9	0.34	348.1	+3.1
9	390.1	2.47	402.1	+12.1
10	413.4	0.87	421.7	+8.3
11	455.3	0.41	471.4	+16.2
12	484.4	2.39	491.3	+6.8
13	494.2	0.05	502.0	+7.8
14	497.0	0.40	502.0	+5.0
15	541.8	3.34	553.4	+11.6
16	550.6	22.23	569.8	+19.2
17	567.3	25.38	579.8	+12.5
18	576.2	10.15	635.4	+59.2
19	629.6	43.06	637.1	+7.4
20	631.2	5.06	654.0	+22.8
21	643.0	0.09	662.3	+19.3
22	660.9	1.64	678.7	+17.8
23	755.3	0.78	761.0	+5.7
24	761.4	5.25	771.6	+10.2
25	762.4	1.24	773.9	+11.5
26	769.3	39.89	781.2	+11.9
27	800.0	2.06	816.2	+16.2
28	850.8	4.69	854.9	+4.0
29	855.8	22.35	872.5	+16.7
30	877.0	5.73	890.5	+13.5
31	890.6	1.29	912.1	+21.5
32	922.0	0.70	929.6	+7.6
33	938.9	26.81	961.5	+22.6
34	969.9	4.47	982.7	+12.8
35	975.7	1.97	1001.5	+25.8
36	990.4	0.10	1021.5	+31.1
37	1000.8	0.11	1026.5	+25.8
38	1034.3	1.80	1044.8	+10.5
39	1150.5	0.96	1124.3	-26.2
40	1174.7	8.09	1164.4	-10.3
41	1179.7	2.29	1178.5	-1.1
42	1187.5	3.38	1199.9	+12.3
43	1211.2	3.97	1212.5	+1.3
44	1240.0	0.48	1241.3	+1.3
45	1296.3	1.05	1302.1	+5.7
46	1315.1	0.78	1315.3	+0.2
47	1328.4	0.15	1328.4	-0.0
48	1353.6	7.04	1353.5	-0.1
49	1394.0	4.08	1408.3	+14.2
50	1418.4	1.07	1427.2	+8.8
51	1440.2	5.97	1460.9	+20.6
52	1479.0	6.58	1498.6	+19.6
53	1503.4	1.41	1521.6	+18.2
54	1527.2	6.90	1550.7	+23.4
55	1564.4	28.98	1596.5	+32.1
56	1599.9	11.05	1631.2	+31.3
57	1631.3	18.62	1661.0	+29.8
58	1669.0	8.30	1721.0	+52.0
59	1687.9	7.96	1725.1	+37.2
60	2222.7	1.73	2261.6	+38.9
61	3176.5	5.23	3221.4	+44.9
62	3180.7	5.76	3224.0	+43.3
63	3192.5	12.38	3235.4	+42.9
64	3199.8	9.53	3243.7	+43.9
65	3207.2	0.03	3249.9	+42.7
66	3207.3	31.53	3250.0	+42.7
67	3220.8	19.03	3263.6	+42.8
68	3224.3	10.74	3267.0	+42.7
69	3494.5	105.40	3528.9	+34.4

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-hel1-9, 2026-09-21 05:36:05 → 2026-09-21 07:07:07, 5462 s, peak 5.76 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