acridine+OCH3 C14H11NO

A2_30b024df67 · SMILES COc1cccc2nc3ccccc3cc12 · InChIKey MTLSGNSSRQHXQO-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

56 infrared-active bands (500–3500 cm⁻¹); the strongest at 1611 cm⁻¹ (6.2 µm), 110 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 — 2026-09-23, ubuntu-32gb-hel1-9
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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	68.9	1.34	87.9	+19.0
2	91.7	2.64	102.1	+10.4
3	115.8	1.21	130.1	+14.3
4	158.4	2.45	165.7	+7.3
5	196.3	0.31	205.1	+8.8
6	257.9	0.63	259.9	+2.0
7	266.1	1.94	279.8	+13.8
8	294.9	0.01	301.1	+6.3
9	310.3	0.47	314.6	+4.2
10	337.8	2.18	342.1	+4.4
11	406.4	0.56	408.4	+2.0
12	420.2	0.75	433.2	+13.0
13	486.5	2.25	497.3	+10.8
14	500.7	4.99	506.4	+5.6
15	507.3	0.04	518.8	+11.5
16	536.3	4.82	541.6	+5.4
17	577.3	0.01	590.9	+13.6
18	590.5	10.30	595.0	+4.5
19	626.8	8.64	631.2	+4.4
20	640.3	0.04	656.0	+15.7
21	667.9	1.90	672.9	+5.0
22	732.5	4.85	740.2	+7.8
23	752.1	31.83	762.0	+9.9
24	769.0	27.72	780.2	+11.2
25	789.5	0.02	804.5	+15.0
26	807.3	2.88	813.9	+6.6
27	828.6	38.51	847.0	+18.4
28	866.2	1.29	870.3	+4.1
29	874.4	0.65	893.1	+18.7
30	878.9	3.60	899.4	+20.6
31	926.9	1.10	933.0	+6.1
32	942.8	11.62	969.3	+26.5
33	969.3	4.92	1002.0	+32.7
34	981.1	1.57	1007.2	+26.1
35	998.7	0.14	1017.8	+19.1
36	1004.2	4.58	1030.8	+26.6
37	1035.5	2.35	1046.6	+11.1
38	1089.8	14.40	1093.5	+3.7
39	1126.6	59.96	1130.8	+4.2
40	1167.5	43.73	1149.3	-18.1
41	1176.1	4.36	1175.0	-1.1
42	1185.5	0.96	1186.0	+0.4
43	1194.8	1.72	1196.1	+1.3
44	1221.7	15.77	1212.7	-8.9
45	1224.6	24.95	1226.2	+1.6
46	1266.4	57.14	1279.9	+13.5
47	1301.2	94.51	1306.0	+4.8
48	1316.0	38.88	1323.9	+8.0
49	1343.0	1.70	1329.3	-13.6
50	1357.7	77.29	1369.9	+12.2
51	1407.9	4.41	1420.8	+12.8
52	1426.3	25.03	1438.3	+12.1
53	1439.2	28.27	1458.0	+18.8
54	1469.8	0.56	1483.7	+13.9
55	1495.8	25.33	1501.2	+5.4
56	1519.0	12.38	1525.0	+6.0
57	1519.2	29.63	1536.5	+17.3
58	1526.7	18.28	1540.4	+13.7
59	1536.4	13.38	1550.9	+14.5
60	1582.0	24.38	1615.7	+33.7
61	1611.1	109.93	1643.7	+32.6
62	1630.8	24.82	1658.6	+27.8
63	1673.3	45.41	1721.0	+47.7
64	1688.3	27.51	1723.5	+35.2
65	3030.9	64.46	3066.8	+35.8
66	3091.5	38.92	3139.7	+48.2
67	3160.9	20.98	3203.9	+43.0
68	3178.7	2.26	3222.6	+43.9
69	3189.7	13.09	3233.1	+43.4
70	3191.5	14.55	3234.8	+43.3
71	3205.4	30.82	3248.3	+42.9
72	3214.2	3.77	3258.6	+44.5
73	3219.2	19.24	3262.4	+43.2
74	3224.6	11.41	3267.7	+43.1
75	3230.7	14.92	3274.3	+43.7

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, 2026-09-22 23:37:24 → 2026-09-23 01:27:58, 6634 s, peak 6.26 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