phenanthridine+CN C14H8N2

A2_4435992442 · SMILES N#Cc1nc2ccccc2c2ccccc12 · InChIKey VCSHKHPWFRQOOX-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 781 cm⁻¹ (12.8 µm), 60 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 — 2026-09-23, ubuntu-32gb-hel1-12
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	76.0	0.91	94.5	+18.5
2	100.1	0.74	110.3	+10.2
3	117.3	0.37	132.9	+15.6
4	131.5	3.82	152.0	+20.5
5	241.6	0.52	248.7	+7.0
6	242.8	0.37	256.1	+13.2
7	266.8	2.50	283.7	+16.9
8	402.6	3.83	408.0	+5.4
9	404.4	1.94	417.5	+13.1
10	418.6	0.88	425.5	+6.8
11	440.1	3.36	446.6	+6.4
12	444.9	2.25	458.6	+13.7
13	483.7	0.59	492.3	+8.6
14	488.4	0.01	496.8	+8.4
15	542.1	0.41	549.9	+7.8
16	576.8	0.01	590.6	+13.8
17	626.2	2.46	630.9	+4.6
18	637.2	7.36	642.7	+5.4
19	647.0	0.55	655.7	+8.7
20	680.9	3.47	695.1	+14.2
21	727.4	3.21	734.1	+6.7
22	743.4	30.43	756.2	+12.8
23	781.4	60.42	792.6	+11.2
24	788.6	9.93	799.8	+11.2
25	793.0	1.49	803.6	+10.6
26	808.9	0.00	821.1	+12.3
27	885.7	0.80	894.9	+9.2
28	886.1	0.90	898.6	+12.5
29	889.0	0.03	907.9	+18.9
30	958.0	0.09	987.4	+29.4
31	967.2	1.45	993.6	+26.4
32	998.0	0.06	1025.6	+27.6
33	1001.2	0.04	1027.2	+26.0
34	1019.7	0.52	1032.6	+12.9
35	1051.2	7.88	1060.1	+8.9
36	1064.8	3.41	1072.6	+7.8
37	1075.4	0.85	1086.5	+11.1
38	1140.1	0.58	1145.9	+5.7
39	1171.9	3.71	1170.2	-1.7
40	1193.7	3.84	1188.7	-5.0
41	1203.2	3.56	1200.5	-2.6
42	1254.3	14.16	1244.5	-9.8
43	1270.2	1.00	1276.1	+5.9
44	1316.2	4.29	1316.0	-0.3
45	1342.6	0.44	1351.1	+8.5
46	1348.2	17.44	1351.8	+3.6
47	1389.1	3.12	1393.0	+3.9
48	1401.5	28.66	1409.5	+8.0
49	1450.8	4.47	1462.0	+11.2
50	1488.5	12.61	1503.3	+14.8
51	1504.7	10.28	1518.3	+13.6
52	1534.0	8.09	1555.2	+21.2
53	1575.2	12.27	1602.6	+27.4
54	1615.2	14.28	1650.2	+35.0
55	1625.4	1.71	1662.4	+37.1
56	1665.5	7.91	1706.0	+40.4
57	1671.4	3.30	1709.8	+38.4
58	2350.6	8.52	2391.3	+40.7
59	3191.5	0.63	3234.3	+42.7
60	3193.8	4.70	3236.4	+42.6
61	3203.8	15.96	3246.7	+43.0
62	3206.3	3.46	3248.7	+42.4
63	3213.5	2.49	3257.1	+43.5
64	3218.4	17.54	3261.0	+42.6
65	3224.7	18.99	3267.1	+42.4
66	3227.6	18.08	3272.0	+44.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-12, 2026-09-22 22:42:47 → 2026-09-23 00:04:14, 4887 s, peak 5.62 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