phenanthridine+COOH C14H9NO2

A2_04719edc88 · SMILES O=C(O)c1cccc2c1cnc1ccccc12 · InChIKey FUWMXBQJQPDMHJ-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1811 cm⁻¹ (5.5 µm), 242 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

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	22.4	0.64	60.0	+37.6
2	51.7	0.37	79.3	+27.6
3	96.4	0.26	112.9	+16.5
4	156.8	0.11	167.5	+10.7
5	181.1	1.56	188.6	+7.4
6	237.2	0.62	240.7	+3.6
7	251.2	0.12	266.4	+15.2
8	271.2	0.50	277.1	+5.9
9	336.9	2.91	343.8	+6.8
10	396.6	0.78	401.0	+4.4
11	420.7	4.90	433.2	+12.5
12	455.0	1.20	465.6	+10.6
13	464.2	4.55	470.3	+6.0
14	509.3	2.19	517.9	+8.6
15	514.3	1.42	520.7	+6.3
16	550.0	3.95	558.0	+8.0
17	558.9	8.18	570.1	+11.2
18	574.9	1.85	579.5	+4.6
19	603.0	24.44	618.8	+15.7
20	634.8	52.42	646.5	+11.7
21	639.8	57.22	667.7	+27.9
22	685.5	48.04	696.6	+11.1
23	730.9	17.24	746.0	+15.1
24	742.4	3.65	747.9	+5.5
25	763.9	95.08	776.7	+12.8
26	780.3	14.98	793.0	+12.7
27	790.4	0.52	804.3	+13.9
28	832.3	0.78	839.8	+7.6
29	844.9	2.51	860.8	+15.9
30	871.0	0.77	880.2	+9.2
31	885.1	1.17	904.0	+18.9
32	900.6	16.07	911.2	+10.6
33	938.4	0.39	962.8	+24.4
34	954.5	0.01	979.7	+25.1
35	981.4	5.63	993.6	+12.3
36	991.3	3.11	1021.8	+30.4
37	995.3	0.02	1025.2	+29.9
38	1052.9	7.56	1061.9	+9.0
39	1069.6	26.67	1076.6	+6.9
40	1113.4	20.67	1114.4	+1.1
41	1142.9	91.11	1151.3	+8.4
42	1164.9	132.94	1165.9	+1.0
43	1196.3	41.42	1196.3	-0.0
44	1212.3	201.13	1220.9	+8.6
45	1225.5	13.08	1235.3	+9.8
46	1246.4	11.44	1260.0	+13.6
47	1280.7	21.59	1291.8	+11.1
48	1292.4	1.14	1297.3	+4.9
49	1326.3	0.69	1322.2	-4.1
50	1377.0	40.13	1364.4	-12.6
51	1382.0	15.93	1389.7	+7.6
52	1390.1	59.07	1407.1	+16.9
53	1424.5	1.07	1440.9	+16.4
54	1447.9	1.35	1452.7	+4.8
55	1496.5	4.74	1513.5	+17.0
56	1503.4	6.12	1516.0	+12.6
57	1526.8	48.22	1554.7	+27.9
58	1577.4	5.58	1604.8	+27.4
59	1626.1	11.54	1659.0	+32.9
60	1640.1	0.20	1672.6	+32.4
61	1654.8	13.87	1698.2	+43.4
62	1668.8	1.86	1707.7	+38.9
63	1811.1	242.15	1846.2	+35.1
64	3187.5	1.56	3230.4	+42.9
65	3198.2	17.80	3241.5	+43.3
66	3201.8	7.83	3244.6	+42.9
67	3210.8	10.85	3254.8	+44.1
68	3221.4	17.29	3264.3	+42.9
69	3228.7	20.25	3273.4	+44.7
70	3249.0	1.81	3292.7	+43.7
71	3251.1	5.42	3296.5	+45.5
72	3699.7	96.30	3739.4	+39.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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-hel1-11, 2026-09-19 22:27:02 → 2026-09-20 00:24:24, 7042 s, peak 6.6 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