phenanthridine+ethynyl C15H9N

A2_12deece5a3 · SMILES C#Cc1ccc2c(c1)ncc1ccccc12 · InChIKey KXNDYZXQHJHSQC-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 101 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)

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	57.4	0.43	65.9	+8.5
2	104.0	0.48	116.7	+12.7
3	119.9	0.69	134.3	+14.4
4	149.4	0.07	161.8	+12.4
5	233.1	0.04	241.9	+8.8
6	239.2	0.03	248.1	+8.9
7	268.8	0.03	283.1	+14.4
8	357.4	0.12	363.0	+5.6
9	413.3	0.07	424.9	+11.6
10	424.8	4.25	434.1	+9.3
11	438.4	0.59	445.2	+6.8
12	466.5	1.12	476.5	+10.0
13	504.0	0.19	509.0	+5.0
14	539.7	3.99	547.8	+8.1
15	547.5	7.16	553.8	+6.3
16	549.7	1.42	559.6	+9.9
17	553.6	5.58	568.8	+15.2
18	572.5	39.05	593.1	+20.6
19	585.4	1.16	632.6	+47.2
20	627.0	44.10	675.4	+48.4
21	670.1	3.27	686.0	+15.9
22	682.9	4.92	689.1	+6.3
23	732.6	0.82	746.3	+13.6
24	739.8	0.20	748.0	+8.2
25	770.4	39.36	780.0	+9.6
26	776.2	5.59	783.2	+6.9
27	799.7	18.01	810.9	+11.2
28	844.0	13.10	860.3	+16.3
29	880.0	0.02	895.2	+15.1
30	897.2	12.29	906.1	+8.9
31	924.9	8.03	939.0	+14.1
32	946.2	2.35	968.4	+22.1
33	954.5	2.91	970.7	+16.2
34	958.0	7.16	987.0	+29.0
35	972.2	7.04	997.5	+25.3
36	993.6	0.17	1024.2	+30.6
37	1019.5	1.17	1027.5	+8.0
38	1066.2	2.45	1072.9	+6.7
39	1135.7	0.24	1140.9	+5.2
40	1168.8	0.31	1172.4	+3.6
41	1184.3	2.22	1181.4	-2.8
42	1195.2	0.30	1196.6	+1.4
43	1232.7	5.22	1225.5	-7.2
44	1263.1	0.43	1268.0	+4.9
45	1286.7	17.07	1294.4	+7.7
46	1304.2	1.32	1307.1	+2.9
47	1332.5	0.63	1331.2	-1.2
48	1364.2	0.43	1364.8	+0.6
49	1394.1	5.82	1383.0	-11.1
50	1433.8	0.18	1437.9	+4.1
51	1447.5	6.41	1462.1	+14.6
52	1477.0	5.99	1502.1	+25.1
53	1497.9	5.94	1513.1	+15.2
54	1528.2	26.28	1547.1	+18.9
55	1573.8	0.71	1603.7	+29.9
56	1614.6	11.24	1647.9	+33.3
57	1647.3	28.65	1679.4	+32.2
58	1662.9	19.89	1708.3	+45.4
59	1673.2	6.50	1715.7	+42.6
60	2225.9	1.73	2264.3	+38.4
61	3138.2	30.50	3183.2	+45.1
62	3183.5	4.86	3226.6	+43.1
63	3191.8	10.78	3235.0	+43.3
64	3199.8	6.22	3244.4	+44.6
65	3209.1	20.37	3252.2	+43.0
66	3216.2	9.20	3259.4	+43.3
67	3223.4	26.51	3267.4	+44.0
68	3230.5	0.96	3273.2	+42.7
69	3495.0	101.48	3529.3	+34.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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 22:03:10 → 2026-09-20 23:36:33, 5603 s, peak 5.82 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