1-aminoanthracene C14H11N

A_d551b360c3 · SMILES Nc1cccc2cc3ccccc3cc12 · InChIKey YUENFNPLGJCNRB-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

52 infrared-active bands (500–3500 cm⁻¹); the strongest at 698 cm⁻¹ (14.3 µm), 232 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 — 2026-09-19, ubuntu-32gb-hel1-2
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)

72 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	91.7	0.59	99.6	+7.9
2	94.2	1.08	109.9	+15.7
3	195.1	0.62	204.5	+9.3
4	207.9	1.19	216.4	+8.5
5	254.8	2.03	264.3	+9.5
6	291.7	2.93	299.9	+8.2
7	317.6	18.65	331.2	+13.6
8	347.0	13.54	370.3	+23.2
9	394.5	0.63	398.2	+3.7
10	410.9	5.36	421.7	+10.8
11	470.4	1.51	477.9	+7.5
12	484.4	7.14	489.8	+5.4
13	505.1	1.54	517.9	+12.8
14	531.0	2.62	535.7	+4.7
15	557.9	2.39	562.2	+4.2
16	573.2	5.07	585.2	+12.0
17	603.2	48.83	615.6	+12.5
18	632.4	3.61	636.1	+3.8
19	654.9	10.83	659.8	+4.9
20	698.3	231.88	710.4	+12.1
21	741.1	11.97	747.5	+6.4
22	742.3	36.64	751.3	+8.9
23	765.0	21.32	775.1	+10.0
24	773.9	1.83	786.5	+12.7
25	800.8	30.59	813.5	+12.7
26	809.0	1.79	817.9	+8.9
27	856.6	17.82	872.7	+16.1
28	861.5	9.15	878.8	+17.3
29	877.2	12.16	885.2	+8.0
30	891.0	27.13	914.1	+23.1
31	913.4	4.84	930.3	+16.9
32	926.1	1.04	934.8	+8.7
33	957.3	1.40	991.0	+33.7
34	960.0	2.38	997.6	+37.7
35	987.9	0.03	1018.5	+30.6
36	1035.7	1.23	1047.7	+12.0
37	1039.7	5.03	1049.6	+9.8
38	1096.9	2.83	1106.9	+10.0
39	1152.4	1.76	1124.8	-27.5
40	1170.3	5.83	1169.8	-0.5
41	1187.4	0.52	1187.2	-0.2
42	1200.7	5.76	1207.1	+6.4
43	1208.4	0.22	1210.5	+2.1
44	1252.2	4.45	1256.0	+3.8
45	1299.5	6.80	1308.5	+9.0
46	1313.4	5.11	1317.5	+4.0
47	1324.6	11.19	1330.7	+6.1
48	1356.2	15.49	1357.9	+1.7
49	1398.3	6.72	1384.3	-14.0
50	1435.3	4.55	1447.4	+12.1
51	1438.0	10.43	1451.4	+13.4
52	1444.8	30.30	1462.3	+17.5
53	1490.4	7.80	1502.7	+12.3
54	1504.8	19.68	1525.8	+21.0
55	1532.5	10.14	1554.4	+21.8
56	1600.8	12.86	1631.0	+30.2
57	1615.1	31.52	1645.8	+30.7
58	1638.0	1.14	1662.0	+24.0
59	1677.8	14.61	1707.9	+30.1
60	1684.4	0.94	1723.9	+39.5
61	1699.4	113.69	1734.9	+35.5
62	3171.3	21.93	3215.4	+44.1
63	3173.5	3.13	3218.5	+45.0
64	3175.8	6.66	3219.6	+43.7
65	3180.6	1.18	3224.6	+44.0
66	3186.0	13.28	3229.6	+43.6
67	3191.4	4.25	3237.5	+46.1
68	3194.6	41.99	3238.1	+43.5
69	3203.6	39.54	3246.8	+43.2
70	3207.2	39.95	3250.2	+43.0
71	3534.8	5.11	3585.2	+50.4
72	3629.1	8.21	3680.6	+51.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-19 06:52:33 → 2026-09-19 08:18:09, 5135 s, peak 5.72 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