phenanthridine+CH3 C14H11N

A2_14dee3bc02 · SMILES Cc1cccc2c1ncc1ccccc12 · InChIKey NNEKGIHCUCBTHT-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

57 infrared-active bands (500–3500 cm⁻¹); the strongest at 770 cm⁻¹ (13.0 µm), 65 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)

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	73.9	0.45	86.8	+12.8
2	101.8	0.74	118.5	+16.7
3	125.8	0.38	157.8	+32.0
4	196.4	0.52	207.4	+11.0
5	216.6	1.11	222.9	+6.3
6	242.1	0.01	254.2	+12.1
7	264.2	2.59	273.1	+8.9
8	310.9	0.49	314.7	+3.7
9	422.0	0.03	428.9	+6.9
10	423.8	0.24	436.1	+12.3
11	466.8	0.02	472.4	+5.6
12	484.8	0.70	495.9	+11.1
13	509.4	0.73	520.2	+10.8
14	521.6	6.58	525.1	+3.5
15	539.1	0.97	545.2	+6.1
16	588.0	2.92	598.1	+10.1
17	596.8	2.45	601.7	+4.8
18	616.6	1.83	631.5	+14.9
19	679.9	0.57	686.4	+6.5
20	731.5	7.97	736.6	+5.1
21	745.3	0.27	761.6	+16.3
22	770.3	65.15	781.7	+11.4
23	781.1	14.02	793.9	+12.8
24	830.3	0.56	844.1	+13.8
25	836.9	0.49	846.8	+9.9
26	880.1	0.43	902.0	+21.9
27	893.9	1.87	902.6	+8.7
28	901.6	2.66	914.6	+13.0
29	903.1	11.54	927.2	+24.1
30	942.5	2.36	970.8	+28.3
31	960.6	2.63	990.0	+29.4
32	973.1	3.77	1001.6	+28.5
33	991.8	0.07	1023.0	+31.2
34	1023.9	1.47	1029.6	+5.8
35	1062.2	2.07	1072.0	+9.8
36	1078.5	2.88	1084.4	+5.8
37	1097.0	0.86	1106.9	+9.9
38	1117.0	3.85	1117.0	+0.0
39	1166.6	4.44	1164.9	-1.7
40	1196.9	0.67	1192.5	-4.4
41	1212.6	1.70	1213.3	+0.7
42	1222.8	2.10	1225.4	+2.6
43	1266.9	0.98	1274.5	+7.6
44	1281.1	15.90	1293.7	+12.6
45	1300.5	1.11	1308.0	+7.4
46	1330.0	1.04	1323.9	-6.1
47	1378.0	4.85	1372.8	-5.2
48	1394.2	5.17	1392.7	-1.5
49	1425.6	0.41	1432.8	+7.1
50	1439.8	2.28	1451.3	+11.6
51	1446.6	0.58	1460.3	+13.7
52	1489.3	5.32	1502.6	+13.4
53	1505.2	5.22	1512.2	+7.0
54	1509.3	3.14	1523.4	+14.1
55	1521.5	22.33	1532.6	+11.0
56	1538.2	10.76	1563.6	+25.5
57	1580.5	17.98	1609.3	+28.8
58	1631.0	0.26	1666.2	+35.3
59	1646.0	21.62	1680.7	+34.7
60	1660.8	7.82	1698.3	+37.5
61	1673.3	13.77	1717.4	+44.1
62	3057.5	30.59	3092.2	+34.8
63	3115.7	12.91	3166.0	+50.3
64	3130.2	25.78	3177.8	+47.6
65	3133.0	26.61	3179.0	+46.0
66	3180.2	7.86	3223.8	+43.6
67	3181.4	5.05	3224.6	+43.2
68	3190.3	13.59	3233.6	+43.4
69	3195.2	28.54	3238.7	+43.4
70	3206.3	5.68	3249.7	+43.4
71	3211.3	30.28	3254.8	+43.6
72	3222.2	26.54	3266.7	+44.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 16 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 00:44:52 → 2026-09-21 02:14:37, 5384 s, peak 5.77 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