phenanthridine+Cl C13H8ClN

A2_2a43bd67da · SMILES Clc1cccc2cnc3ccccc3c12 · InChIKey WPHLOMUTAGKQFA-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 779 cm⁻¹ (12.8 µm), 66 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 — 2026-09-21, ubuntu-32gb-hel1-10
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)

63 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	25.2	1.61	57.4	+32.2
2	89.5	0.41	110.6	+21.1
3	177.4	0.86	193.5	+16.1
4	212.0	1.17	217.3	+5.4
5	234.0	0.10	240.6	+6.6
6	277.7	0.04	286.9	+9.1
7	281.6	0.23	290.9	+9.4
8	385.6	2.80	391.0	+5.4
9	424.5	5.09	440.4	+15.9
10	450.4	1.35	455.7	+5.3
11	478.5	0.39	493.6	+15.1
12	492.8	3.79	498.0	+5.1
13	517.4	0.53	523.8	+6.4
14	518.0	0.02	530.7	+12.7
15	559.1	1.05	562.9	+3.8
16	578.6	0.04	589.6	+11.0
17	622.6	0.01	637.8	+15.2
18	655.2	9.39	661.0	+5.7
19	727.9	12.12	745.1	+17.2
20	742.8	4.30	748.2	+5.4
21	773.7	31.67	782.5	+8.8
22	778.9	66.19	791.7	+12.8
23	792.5	4.67	808.5	+15.9
24	819.2	5.40	839.9	+20.8
25	843.5	3.36	852.1	+8.5
26	888.6	0.21	911.5	+22.9
27	914.5	2.25	937.0	+22.6
28	950.4	7.83	965.5	+15.1
29	954.4	2.12	983.4	+29.0
30	965.6	4.01	996.9	+31.3
31	981.9	2.58	1015.7	+33.8
32	997.1	0.16	1024.2	+27.1
33	1015.5	0.71	1026.7	+11.2
34	1077.0	2.83	1088.9	+11.9
35	1126.2	17.32	1128.9	+2.7
36	1129.4	5.73	1137.9	+8.4
37	1174.7	20.02	1177.5	+2.8
38	1186.8	0.38	1183.2	-3.5
39	1221.0	17.06	1221.8	+0.8
40	1230.1	0.52	1232.7	+2.6
41	1268.9	13.72	1280.8	+12.0
42	1292.5	3.08	1298.5	+6.0
43	1326.1	10.59	1320.9	-5.2
44	1342.3	1.56	1346.0	+3.8
45	1373.2	9.41	1358.5	-14.7
46	1427.2	3.49	1442.9	+15.7
47	1444.9	3.76	1457.6	+12.8
48	1475.8	31.51	1492.9	+17.1
49	1502.8	6.97	1517.0	+14.2
50	1524.2	5.41	1549.8	+25.6
51	1576.5	0.23	1607.5	+31.0
52	1614.0	4.43	1648.6	+34.6
53	1652.5	17.45	1685.0	+32.5
54	1654.2	16.05	1702.4	+48.2
55	1674.7	3.50	1709.2	+34.5
56	3139.2	26.89	3184.6	+45.4
57	3189.7	5.14	3232.2	+42.5
58	3192.0	4.79	3235.0	+43.0
59	3204.7	22.87	3247.1	+42.4
60	3211.0	14.56	3253.7	+42.8
61	3221.8	14.87	3264.4	+42.7
62	3226.8	7.03	3269.4	+42.7
63	3307.6	4.18	3356.5	+49.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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-hel1-10, 2026-09-21 13:29:53 → 2026-09-21 14:42:43, 4369 s, peak 5.33 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