acridine+CONH2 C14H10N2O

A2_1a20326972 · SMILES NC(=O)c1cccc2nc3ccccc3cc12 · InChIKey AORNIVFSXFONEC-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

50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1775 cm⁻¹ (5.6 µm), 212 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-hel1-11
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	63.1	5.39	85.5	+22.4
2	70.6	3.16	92.7	+22.1
3	101.9	0.39	116.4	+14.5
4	148.5	6.40	156.7	+8.2
5	161.7	1.16	169.6	+8.0
6	246.9	2.19	262.3	+15.4
7	272.1	1.31	279.5	+7.4
8	278.1	2.09	284.6	+6.5
9	337.6	1.22	342.6	+5.1
10	370.8	13.57	376.4	+5.6
11	398.8	49.45	411.9	+13.1
12	412.5	144.95	437.0	+24.4
13	439.4	1.67	446.4	+7.0
14	478.9	8.80	488.4	+9.5
15	485.7	3.57	494.9	+9.2
16	510.9	0.72	522.8	+11.8
17	542.4	7.46	549.2	+6.8
18	563.4	3.72	574.8	+11.4
19	575.6	11.48	594.1	+18.5
20	602.8	14.20	613.4	+10.5
21	626.5	1.36	630.0	+3.5
22	636.2	37.63	649.1	+12.9
23	667.8	3.31	673.9	+6.2
24	713.4	6.69	721.3	+7.8
25	755.1	2.63	767.1	+12.0
26	764.5	73.14	773.5	+9.0
27	782.8	6.24	795.7	+12.9
28	796.2	3.17	806.6	+10.4
29	799.2	0.82	811.3	+12.1
30	848.3	14.75	865.6	+17.3
31	867.8	2.25	873.6	+5.8
32	880.9	4.08	898.5	+17.6
33	928.6	1.80	934.9	+6.3
34	945.3	1.86	964.5	+19.2
35	950.9	11.95	969.5	+18.6
36	975.6	7.56	1002.1	+26.5
37	991.1	4.69	1004.9	+13.8
38	998.2	1.22	1024.4	+26.2
39	1001.1	0.05	1030.2	+29.1
40	1033.8	1.74	1044.2	+10.5
41	1087.1	0.85	1091.7	+4.7
42	1108.5	8.83	1118.0	+9.5
43	1156.3	10.46	1137.8	-18.5
44	1174.3	6.39	1166.3	-8.0
45	1187.2	3.24	1190.2	+3.0
46	1205.7	16.22	1209.0	+3.3
47	1238.0	0.18	1229.0	-9.0
48	1277.9	2.98	1288.5	+10.6
49	1309.4	2.31	1318.3	+8.9
50	1335.3	69.17	1327.0	-8.3
51	1353.1	46.42	1352.0	-1.0
52	1368.2	139.72	1390.4	+22.2
53	1406.8	16.83	1421.3	+14.4
54	1423.5	10.46	1440.5	+17.0
55	1438.4	18.11	1456.0	+17.6
56	1467.5	2.81	1484.0	+16.5
57	1511.6	1.10	1532.3	+20.8
58	1523.2	9.93	1544.6	+21.5
59	1578.3	57.19	1613.3	+35.0
60	1606.0	1.88	1640.1	+34.1
61	1627.4	5.32	1653.7	+26.2
62	1638.8	156.60	1659.1	+20.3
63	1661.6	14.64	1704.8	+43.2
64	1685.3	8.32	1723.6	+38.3
65	1774.5	211.67	1806.4	+31.9
66	3183.2	0.29	3226.3	+43.2
67	3192.2	10.71	3235.3	+43.1
68	3193.0	8.98	3236.3	+43.3
69	3207.1	24.72	3249.8	+42.7
70	3207.7	15.37	3251.5	+43.8
71	3220.1	18.97	3262.8	+42.7
72	3222.7	12.88	3265.3	+42.6
73	3240.3	3.35	3285.6	+45.3
74	3578.2	45.76	3626.9	+48.7
75	3701.1	26.34	3750.0	+48.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-21 06:30:40 → 2026-09-21 08:33:14, 7354 s, peak 6.65 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