phenanthridine+NH2 C13H10N2

A2_34db2b4f50 · SMILES Nc1ccc2c(c1)ncc1ccccc12 · InChIKey APQODMSXQCBFHE-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

48 infrared-active bands (500–3500 cm⁻¹); the strongest at 606 cm⁻¹ (16.5 µm), 256 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 — 2026-09-22, 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)

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	73.7	2.14	84.7	+11.0
2	106.0	0.73	118.0	+12.1
3	190.5	2.28	201.9	+11.4
4	205.8	2.01	212.5	+6.7
5	232.7	0.48	240.9	+8.2
6	311.8	22.47	334.4	+22.5
7	331.5	5.62	342.9	+11.4
8	337.6	0.32	343.8	+6.1
9	401.1	0.56	406.3	+5.1
10	417.1	1.55	427.4	+10.3
11	449.3	8.32	454.1	+4.8
12	478.9	3.38	483.9	+5.1
13	510.0	1.54	515.0	+5.1
14	541.2	47.34	549.8	+8.6
15	548.1	1.30	558.7	+10.5
16	573.7	7.33	578.2	+4.5
17	579.5	168.65	586.0	+6.5
18	605.8	256.48	616.9	+11.1
19	669.4	37.45	685.9	+16.4
20	703.9	13.97	709.1	+5.2
21	728.8	0.17	743.5	+14.6
22	745.4	3.76	752.1	+6.7
23	768.2	41.19	778.2	+10.0
24	788.3	2.01	795.8	+7.4
25	790.5	23.52	802.4	+11.9
26	830.0	18.63	848.3	+18.4
27	872.7	4.01	885.7	+12.9
28	882.9	16.59	897.2	+14.3
29	899.0	12.71	908.0	+8.9
30	931.8	0.05	963.6	+31.9
31	942.0	1.77	967.0	+24.9
32	968.0	7.18	984.7	+16.7
33	975.2	5.56	993.3	+18.1
34	988.0	0.16	1019.6	+31.7
35	1017.7	0.09	1025.9	+8.2
36	1065.3	4.34	1073.2	+7.8
37	1115.4	0.73	1119.0	+3.5
38	1146.2	5.46	1155.0	+8.8
39	1177.4	5.85	1176.1	-1.3
40	1185.6	5.87	1186.8	+1.2
41	1202.2	1.06	1206.6	+4.4
42	1250.8	50.09	1246.7	-4.1
43	1265.7	4.91	1269.5	+3.8
44	1305.6	12.08	1311.5	+5.9
45	1331.7	24.74	1327.2	-4.5
46	1349.6	38.14	1360.0	+10.4
47	1384.4	5.97	1376.3	-8.2
48	1397.1	6.21	1391.0	-6.0
49	1438.9	1.29	1448.8	+9.8
50	1456.8	18.09	1467.0	+10.3
51	1491.8	15.40	1508.5	+16.7
52	1517.1	23.33	1537.7	+20.6
53	1536.3	55.56	1557.2	+20.9
54	1585.5	10.56	1614.4	+28.9
55	1622.3	15.14	1656.5	+34.2
56	1647.2	54.67	1679.0	+31.7
57	1668.3	130.45	1702.1	+33.8
58	1678.0	13.52	1716.7	+38.7
59	1697.1	198.84	1724.7	+27.6
60	3132.1	33.84	3177.8	+45.8
61	3176.8	19.46	3221.1	+44.4
62	3179.7	3.09	3223.1	+43.4
63	3187.9	15.02	3231.6	+43.7
64	3200.0	14.33	3244.1	+44.1
65	3201.6	0.32	3246.5	+44.9
66	3207.9	33.75	3251.5	+43.6
67	3216.2	28.26	3260.4	+44.3
68	3552.6	24.79	3600.6	+47.9
69	3652.7	9.94	3702.0	+49.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-22 07:12:59 → 2026-09-22 08:35:34, 4954 s, peak 5.57 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