acridine+NH2 C13H10N2

A2_1b3089a9c8 · SMILES Nc1ccc2cc3ccccc3nc2c1 · InChIKey GHCKERHPOQWERJ-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 579 cm⁻¹ (17.3 µm), 325 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-hel1-12
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	74.9	3.27	86.3	+11.3
2	111.2	0.46	123.3	+12.0
3	190.6	2.02	201.0	+10.4
4	203.7	3.40	209.3	+5.6
5	258.6	1.64	272.9	+14.2
6	324.7	22.89	340.2	+15.6
7	339.6	2.46	347.6	+8.0
8	342.0	20.96	358.1	+16.1
9	387.9	0.96	391.6	+3.7
10	404.4	6.01	416.8	+12.3
11	463.2	1.17	470.9	+7.6
12	477.1	6.48	483.2	+6.1
13	488.5	1.31	494.3	+5.8
14	508.4	32.95	513.2	+4.8
15	549.9	70.53	565.3	+15.4
16	579.1	324.51	591.6	+12.5
17	600.7	65.27	610.5	+9.9
18	628.6	6.07	632.5	+3.9
19	656.7	32.71	668.3	+11.6
20	667.5	25.66	676.5	+9.0
21	752.3	3.10	764.6	+12.3
22	756.9	0.61	766.4	+9.5
23	766.8	45.02	775.2	+8.4
24	793.3	12.79	802.0	+8.8
25	797.2	2.62	809.1	+11.9
26	818.0	12.68	834.8	+16.8
27	857.5	0.95	863.6	+6.2
28	869.8	16.97	882.9	+13.1
29	876.9	11.79	893.8	+17.0
30	921.1	0.21	928.6	+7.5
31	926.3	20.25	947.6	+21.3
32	954.3	1.23	986.9	+32.6
33	964.4	5.91	991.0	+26.6
34	980.0	3.71	993.9	+13.8
35	996.0	0.15	1027.7	+31.6
36	1035.3	1.76	1044.5	+9.1
37	1119.2	0.53	1112.8	-6.4
38	1151.6	1.02	1149.1	-2.5
39	1173.6	19.45	1163.1	-10.5
40	1188.6	0.94	1190.2	+1.6
41	1205.1	17.68	1202.0	-3.1
42	1242.3	56.92	1243.9	+1.6
43	1258.7	10.62	1266.2	+7.5
44	1295.5	1.74	1305.5	+10.1
45	1336.1	8.90	1317.0	-19.1
46	1345.5	8.79	1350.7	+5.3
47	1360.0	45.14	1372.0	+12.0
48	1403.2	0.34	1413.4	+10.2
49	1429.0	3.38	1442.4	+13.5
50	1444.2	39.45	1464.0	+19.8
51	1501.1	48.57	1515.2	+14.1
52	1514.3	5.23	1535.4	+21.2
53	1540.5	57.52	1563.8	+23.3
54	1573.1	48.18	1606.6	+33.5
55	1603.8	18.14	1634.8	+31.1
56	1641.9	14.95	1671.3	+29.4
57	1672.4	148.90	1706.4	+34.0
58	1687.4	13.09	1720.3	+32.9
59	1704.0	259.34	1735.5	+31.4
60	3168.1	8.18	3213.4	+45.3
61	3174.3	4.02	3218.5	+44.2
62	3175.8	11.54	3219.6	+43.9
63	3187.7	13.95	3231.2	+43.5
64	3192.5	34.11	3236.5	+44.0
65	3200.4	12.88	3244.7	+44.3
66	3204.4	34.05	3247.6	+43.1
67	3217.6	19.97	3260.9	+43.3
68	3555.1	32.12	3603.0	+47.9
69	3656.2	10.51	3705.5	+49.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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-hel1-12, 2026-09-21 02:08:31 → 2026-09-21 03:26:01, 4649 s, peak 5.31 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