phenanthridine+CN C14H8N2

A2_05a9e0e4c8 · SMILES N#Cc1ccc2c(cnc3ccccc32)c1 · InChIKey FQFZZQADRSCMOB-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 781 cm⁻¹ (12.8 µm), 49 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-hel1-9
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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)

66 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	58.4	1.40	70.0	+11.6
2	102.2	0.01	115.0	+12.8
3	121.1	4.42	139.6	+18.5
4	147.4	5.80	162.6	+15.2
5	236.0	0.25	243.6	+7.7
6	243.4	2.03	252.4	+9.0
7	269.9	0.05	287.1	+17.2
8	354.3	0.86	361.4	+7.1
9	415.0	0.99	425.2	+10.3
10	432.2	0.58	440.4	+8.2
11	445.9	1.68	452.1	+6.2
12	478.1	5.42	491.8	+13.6
13	505.3	0.17	509.9	+4.6
14	545.9	0.02	554.5	+8.6
15	553.6	1.55	558.4	+4.7
16	557.1	0.73	561.5	+4.4
17	575.7	5.01	586.1	+10.4
18	580.8	2.19	593.7	+12.9
19	647.6	3.23	661.1	+13.5
20	679.4	5.63	684.5	+5.1
21	732.9	7.11	743.2	+10.3
22	736.8	0.62	747.6	+10.8
23	781.3	48.58	792.8	+11.6
24	800.1	8.14	805.8	+5.7
25	800.7	4.44	810.1	+9.4
26	850.2	15.17	865.7	+15.5
27	872.4	11.29	883.1	+10.7
28	887.1	1.59	902.7	+15.6
29	911.7	1.33	926.0	+14.2
30	954.6	0.42	966.4	+11.7
31	956.5	3.21	979.6	+23.1
32	966.2	12.47	988.9	+22.6
33	974.5	1.45	1005.4	+30.8
34	998.2	0.23	1024.9	+26.7
35	1019.5	0.85	1027.6	+8.0
36	1064.9	2.18	1071.7	+6.9
37	1135.4	0.21	1137.2	+1.8
38	1178.3	6.47	1173.7	-4.7
39	1187.1	6.24	1190.3	+3.2
40	1194.4	2.23	1199.7	+5.3
41	1229.3	1.29	1224.1	-5.2
42	1271.5	5.16	1274.3	+2.8
43	1274.5	8.83	1283.5	+9.1
44	1312.0	0.87	1313.5	+1.5
45	1337.7	1.99	1335.3	-2.4
46	1377.2	7.13	1372.7	-4.5
47	1391.4	3.14	1385.3	-6.1
48	1420.6	2.85	1432.8	+12.2
49	1454.5	2.50	1461.9	+7.5
50	1471.5	1.51	1494.7	+23.1
51	1506.8	4.01	1520.0	+13.2
52	1529.4	18.99	1550.5	+21.1
53	1578.2	5.29	1608.4	+30.2
54	1619.6	1.95	1653.9	+34.3
55	1641.8	20.48	1674.0	+32.2
56	1663.7	33.53	1706.8	+43.2
57	1675.0	16.89	1719.3	+44.3
58	2349.1	48.10	2388.3	+39.2
59	3143.8	22.17	3188.6	+44.8
60	3190.7	1.03	3233.4	+42.7
61	3201.6	11.45	3245.1	+43.5
62	3207.2	3.06	3249.6	+42.4
63	3210.2	9.03	3253.3	+43.0
64	3215.8	7.12	3258.9	+43.1
65	3223.3	15.49	3265.6	+42.2
66	3228.6	12.44	3273.1	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-9, 2026-09-20 04:23:13 → 2026-09-20 05:48:50, 5136 s, peak 5.7 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