pyrene+CHO C17H10O

A2_361b2c502b · SMILES O=Cc1ccc2ccc3cccc4ccc1c2c34 · InChIKey RCYFOPUXRMOLQM-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1779 cm⁻¹ (5.6 µm), 288 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 — 2026-09-22, 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)

78 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	68.0	1.30	81.1	+13.2
2	97.1	2.44	112.1	+15.0
3	163.1	2.26	186.8	+23.7
4	203.6	5.55	213.3	+9.6
5	204.9	5.57	217.3	+12.4
6	221.6	3.15	232.2	+10.6
7	270.2	0.05	277.3	+7.2
8	315.4	0.36	326.6	+11.2
9	331.2	0.52	336.1	+4.8
10	403.5	0.39	406.8	+3.3
11	423.1	0.29	435.6	+12.5
12	435.2	1.64	440.2	+5.0
13	471.0	1.89	477.0	+6.0
14	505.3	0.91	514.5	+9.3
15	512.1	0.67	517.6	+5.5
16	517.6	0.36	528.5	+11.0
17	536.6	3.12	540.1	+3.5
18	558.6	0.41	565.3	+6.7
19	594.0	6.47	600.7	+6.7
20	602.0	1.32	613.9	+11.8
21	623.4	7.50	628.3	+4.9
22	698.8	1.42	707.1	+8.4
23	702.8	1.81	710.5	+7.7
24	724.9	19.70	730.5	+5.6
25	735.5	13.63	747.7	+12.2
26	775.7	7.83	785.3	+9.6
27	800.6	17.06	806.5	+5.9
28	812.7	0.04	822.5	+9.8
29	835.9	7.78	845.6	+9.7
30	841.9	0.17	853.3	+11.4
31	855.9	1.65	869.4	+13.5
32	875.5	93.25	888.7	+13.2
33	917.1	30.96	927.3	+10.3
34	918.1	7.95	945.0	+26.9
35	957.5	0.01	980.5	+23.0
36	973.5	0.72	1002.9	+29.4
37	983.7	0.60	1003.3	+19.6
38	996.1	0.19	1016.8	+20.7
39	1013.1	0.40	1043.5	+30.3
40	1021.6	0.01	1050.2	+28.6
41	1093.1	31.88	1099.9	+6.8
42	1133.1	13.16	1135.3	+2.2
43	1139.9	8.34	1148.9	+8.9
44	1180.0	0.14	1166.3	-13.7
45	1194.3	10.88	1193.8	-0.5
46	1210.6	16.45	1217.0	+6.4
47	1215.9	20.73	1221.4	+5.5
48	1237.1	81.43	1249.9	+12.9
49	1254.3	1.59	1256.8	+2.5
50	1274.3	7.84	1282.8	+8.5
51	1281.1	7.67	1290.9	+9.8
52	1355.3	0.84	1324.2	-31.1
53	1369.5	2.75	1376.2	+6.7
54	1408.4	48.57	1403.1	-5.3
55	1421.1	9.33	1432.5	+11.4
56	1443.8	2.48	1457.3	+13.5
57	1457.2	2.26	1470.4	+13.1
58	1474.2	0.03	1485.6	+11.3
59	1476.8	0.26	1492.3	+15.5
60	1498.6	2.38	1525.4	+26.8
61	1532.1	10.09	1561.8	+29.7
62	1554.5	63.48	1582.7	+28.2
63	1591.7	25.59	1617.3	+25.5
64	1636.8	10.77	1671.9	+35.1
65	1640.6	95.49	1681.6	+41.0
66	1661.3	20.83	1690.0	+28.7
67	1679.4	21.89	1725.0	+45.6
68	1779.2	288.16	1813.4	+34.2
69	2898.3	201.65	2950.6	+52.3
70	3176.7	10.13	3220.5	+43.8
71	3180.1	0.59	3223.9	+43.8
72	3181.9	1.11	3225.0	+43.0
73	3185.4	7.13	3228.8	+43.4
74	3189.7	19.74	3232.6	+42.9
75	3196.3	10.35	3240.0	+43.8
76	3200.1	44.29	3242.8	+42.8
77	3207.7	37.47	3250.2	+42.5
78	3261.0	7.45	3306.2	+45.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-22 17:17:19 → 2026-09-22 19:26:12, 7732 s, peak 7.51 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