phenanthridine+vinyl C15H11N

A2_074ffaa9fa · SMILES C=Cc1ccc2c(cnc3ccccc32)c1 · InChIKey JPYXLJQWFLGCAT-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 781 cm⁻¹ (12.8 µm), 42 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

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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)

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	41.1	0.01	68.6	+27.5
2	81.3	0.58	105.2	+23.9
3	104.0	0.04	120.2	+16.2
4	153.8	0.32	161.8	+8.0
5	184.0	0.25	191.4	+7.3
6	234.9	0.11	240.0	+5.0
7	278.1	1.46	284.4	+6.3
8	311.0	1.99	320.9	+9.9
9	328.3	0.12	332.7	+4.4
10	418.4	2.49	429.9	+11.5
11	444.0	4.98	451.5	+7.5
12	457.6	5.31	460.9	+3.3
13	507.3	0.86	511.5	+4.2
14	511.8	1.16	523.7	+11.9
15	523.0	0.13	525.6	+2.6
16	547.7	0.56	555.0	+7.3
17	565.1	0.38	569.1	+4.0
18	598.2	0.18	602.0	+3.7
19	606.7	0.02	619.3	+12.7
20	690.6	11.56	696.4	+5.8
21	704.0	0.08	715.3	+11.3
22	740.1	1.03	746.7	+6.6
23	745.7	10.80	758.4	+12.7
24	780.9	42.40	792.6	+11.7
25	801.3	4.67	807.3	+6.0
26	803.9	4.66	815.9	+12.0
27	847.5	15.12	863.7	+16.2
28	873.6	11.53	884.3	+10.6
29	884.2	2.05	903.7	+19.5
30	907.2	6.71	921.4	+14.2
31	925.4	35.23	961.0	+35.7
32	949.7	0.03	963.0	+13.3
33	951.7	2.55	975.8	+24.1
34	960.6	4.90	984.4	+23.8
35	968.5	6.96	995.8	+27.3
36	992.8	0.19	1020.2	+27.3
37	1019.5	0.28	1027.1	+7.6
38	1034.9	14.44	1054.8	+19.9
39	1056.3	6.62	1059.1	+2.8
40	1064.6	2.37	1069.9	+5.3
41	1133.3	0.42	1135.1	+1.8
42	1178.4	3.27	1171.0	-7.4
43	1190.2	2.74	1188.5	-1.7
44	1209.9	6.81	1204.3	-5.6
45	1235.9	2.11	1240.8	+4.9
46	1273.5	10.84	1281.3	+7.7
47	1285.1	4.09	1287.6	+2.5
48	1314.3	2.04	1314.1	-0.2
49	1339.9	1.36	1338.7	-1.2
50	1348.8	2.64	1354.1	+5.2
51	1379.9	1.74	1374.0	-5.9
52	1396.9	7.44	1389.7	-7.2
53	1424.8	4.36	1437.9	+13.2
54	1455.6	2.79	1464.0	+8.5
55	1461.6	4.59	1475.1	+13.5
56	1489.4	0.26	1504.3	+14.8
57	1508.0	7.52	1521.0	+13.0
58	1535.6	13.95	1556.2	+20.6
59	1582.5	5.90	1612.6	+30.1
60	1622.0	2.24	1656.4	+34.5
61	1639.8	39.74	1670.8	+31.0
62	1664.2	2.98	1707.3	+43.1
63	1675.9	1.59	1717.8	+41.9
64	1712.5	9.83	1748.8	+36.3
65	3137.0	26.81	3182.5	+45.5
66	3153.0	16.22	3196.6	+43.6
67	3173.7	4.05	3214.0	+40.3
68	3175.9	21.92	3219.5	+43.6
69	3186.2	1.57	3229.3	+43.1
70	3195.8	15.12	3240.0	+44.3
71	3200.7	5.04	3244.2	+43.5
72	3209.0	11.13	3253.3	+44.2
73	3218.4	27.99	3262.2	+43.8
74	3220.9	18.22	3265.5	+44.6
75	3250.9	15.82	3295.4	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-20 02:02:06 → 2026-09-20 03:55:22, 6795 s, peak 6.32 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