phenanthridine+SH C13H9NS

A2_198d828af1 · SMILES Sc1cccc2c1ncc1ccccc12 · InChIKey SAXCUMLURJDGNH-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 771 cm⁻¹ (13.0 µm), 81 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-hel1-10
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)

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	64.0	0.01	76.6	+12.5
2	102.2	0.55	120.0	+17.7
3	174.8	0.03	187.1	+12.3
4	183.3	2.66	195.8	+12.5
5	238.9	0.07	249.3	+10.4
6	263.8	2.07	276.6	+12.8
7	275.3	2.55	283.4	+8.1
8	349.4	25.54	383.2	+33.8
9	384.3	2.29	391.2	+6.9
10	421.5	0.01	426.0	+4.5
11	422.6	0.05	435.5	+12.9
12	487.8	1.18	500.5	+12.7
13	497.4	6.61	503.1	+5.7
14	505.6	0.14	518.8	+13.2
15	533.2	6.99	539.5	+6.3
16	580.1	0.31	585.4	+5.3
17	594.2	3.10	603.4	+9.2
18	613.8	2.73	629.4	+15.6
19	656.3	9.64	661.9	+5.5
20	731.6	5.43	740.2	+8.6
21	742.2	1.07	759.7	+17.5
22	770.9	81.01	782.4	+11.4
23	773.3	0.01	788.0	+14.6
24	805.2	6.92	818.1	+12.9
25	828.6	1.67	848.5	+19.9
26	850.0	2.66	858.6	+8.6
27	879.8	0.49	900.5	+20.6
28	892.7	0.44	909.3	+16.6
29	893.8	2.47	922.1	+28.3
30	920.5	62.14	956.4	+35.9
31	941.9	2.83	971.8	+29.8
32	961.4	2.29	993.6	+32.2
33	972.6	3.23	1006.2	+33.5
34	993.9	0.05	1024.6	+30.8
35	1050.5	11.35	1062.2	+11.6
36	1071.0	15.08	1080.1	+9.1
37	1110.5	3.11	1113.5	+3.0
38	1151.1	17.58	1156.4	+5.4
39	1186.5	1.25	1176.8	-9.8
40	1198.4	0.72	1199.0	+0.7
41	1223.1	3.30	1220.5	-2.6
42	1245.2	11.83	1252.9	+7.6
43	1272.0	9.97	1280.4	+8.4
44	1296.1	4.34	1303.0	+6.9
45	1325.5	4.78	1317.0	-8.5
46	1373.2	14.66	1366.7	-6.4
47	1392.3	6.25	1389.2	-3.2
48	1417.6	0.84	1426.6	+9.0
49	1441.7	1.87	1457.3	+15.6
50	1491.4	12.59	1505.2	+13.9
51	1498.8	37.73	1516.5	+17.7
52	1527.6	11.81	1552.6	+25.0
53	1578.9	34.38	1606.9	+28.0
54	1622.2	6.34	1657.2	+35.0
55	1642.3	7.60	1678.4	+36.1
56	1650.3	23.47	1684.6	+34.3
57	1671.8	14.13	1716.4	+44.6
58	2642.6	50.21	2692.1	+49.6
59	3144.5	24.57	3189.6	+45.1
60	3184.3	3.84	3227.2	+42.9
61	3189.8	2.94	3232.9	+43.2
62	3193.2	15.58	3236.2	+43.0
63	3204.1	20.18	3247.9	+43.8
64	3209.4	10.39	3252.5	+43.1
65	3215.3	15.57	3259.4	+44.0
66	3226.8	23.88	3271.9	+45.1

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-hel1-10, 2026-09-20 18:04:39 → 2026-09-20 19:26:29, 4909 s, peak 5.65 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