acridine+vinyl C15H11N

A2_0a2685346d · SMILES C=Cc1ccc2cc3ccccc3nc2c1 · InChIKey QDAFQBFRLYRRBZ-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

55 infrared-active bands (500–3500 cm⁻¹); the strongest at 1668 cm⁻¹ (6.0 µm), 50 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)

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	44.9	0.32	66.7	+21.8
2	91.8	0.99	91.1	-0.6
3	109.7	0.26	122.3	+12.6
4	155.6	1.02	163.2	+7.6
5	192.9	0.40	193.6	+0.7
6	254.8	0.77	269.9	+15.1
7	274.3	3.60	282.0	+7.8
8	321.6	0.00	327.0	+5.4
9	328.0	0.29	330.5	+2.4
10	398.9	2.11	410.0	+11.2
11	427.4	0.17	433.4	+6.1
12	482.1	3.17	488.3	+6.2
13	489.9	0.11	496.6	+6.7
14	492.5	1.45	496.9	+4.4
15	523.5	2.28	538.0	+14.4
16	534.2	0.42	538.7	+4.5
17	584.2	1.84	599.7	+15.5
18	604.7	1.24	607.8	+3.1
19	628.3	5.86	631.7	+3.4
20	665.8	7.82	669.8	+4.0
21	724.6	5.20	736.6	+12.0
22	755.9	1.90	763.9	+8.0
23	766.0	0.01	778.3	+12.3
24	769.1	39.42	779.9	+10.8
25	773.2	3.39	780.2	+7.0
26	801.4	10.76	816.8	+15.4
27	829.8	4.67	844.2	+14.4
28	849.3	0.77	853.7	+4.4
29	878.4	4.80	894.9	+16.5
30	920.4	0.11	928.1	+7.7
31	920.6	17.31	938.4	+17.8
32	926.3	21.99	951.5	+25.1
33	932.7	33.23	961.5	+28.9
34	964.5	0.00	988.0	+23.5
35	969.4	5.33	996.4	+27.0
36	979.1	6.39	1000.0	+20.9
37	999.3	0.10	1029.7	+30.4
38	1035.0	1.38	1042.5	+7.5
39	1035.9	13.85	1048.9	+13.0
40	1048.7	10.28	1052.5	+3.8
41	1149.5	0.97	1129.5	-20.1
42	1173.8	4.95	1158.9	-14.8
43	1186.8	3.34	1189.3	+2.5
44	1204.5	1.13	1200.6	-3.9
45	1214.7	1.14	1222.6	+7.9
46	1251.1	3.40	1252.2	+1.1
47	1296.2	1.09	1304.4	+8.2
48	1318.1	2.95	1318.6	+0.4
49	1341.6	1.46	1331.6	-10.1
50	1351.4	2.05	1353.6	+2.1
51	1352.0	2.49	1363.0	+11.0
52	1396.7	0.69	1404.4	+7.6
53	1422.2	10.05	1438.3	+16.2
54	1442.5	10.91	1459.3	+16.7
55	1471.0	6.70	1483.6	+12.6
56	1493.2	2.81	1509.1	+15.9
57	1506.8	3.71	1524.1	+17.3
58	1535.8	2.18	1560.3	+24.5
59	1565.6	26.34	1596.0	+30.3
60	1601.3	15.08	1632.5	+31.2
61	1636.5	6.74	1665.7	+29.3
62	1668.4	49.63	1718.2	+49.9
63	1689.5	10.46	1724.0	+34.5
64	1710.8	10.60	1749.4	+38.6
65	3157.4	15.57	3200.4	+43.0
66	3172.2	5.47	3215.4	+43.2
67	3174.3	6.56	3217.3	+43.0
68	3178.6	3.10	3222.3	+43.7
69	3180.6	16.19	3224.3	+43.8
70	3190.9	13.70	3234.0	+43.1
71	3204.7	6.08	3248.4	+43.7
72	3206.1	34.54	3248.8	+42.7
73	3212.7	18.42	3256.7	+44.0
74	3219.7	18.89	3262.5	+42.8
75	3251.1	17.34	3295.7	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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 06:51:48 → 2026-09-20 08:57:14, 7525 s, peak 6.29 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