anthracene+ethynyl C16H10

A2_2ef47ebcc1 · SMILES C#Cc1ccc2cc3ccccc3cc2c1 · InChIKey DGHUTFJRBDDVFF-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 3495 cm⁻¹ (2.9 µm), 107 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)

72 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	59.4	0.27	68.2	+8.9
2	111.2	0.21	123.8	+12.6
3	115.2	0.39	126.9	+11.7
4	153.2	0.03	162.7	+9.5
5	238.8	0.42	247.4	+8.6
6	248.6	0.25	264.9	+16.3
7	280.4	0.71	289.3	+8.8
8	340.4	0.32	344.0	+3.6
9	383.6	0.41	394.6	+10.9
10	389.5	0.37	396.6	+7.1
11	452.3	0.01	468.4	+16.1
12	482.9	11.34	487.1	+4.2
13	487.0	1.16	492.5	+5.5
14	490.5	0.17	494.7	+4.2
15	540.4	2.54	552.6	+12.2
16	545.1	21.14	565.0	+19.9
17	560.9	26.39	583.0	+22.1
18	579.2	4.87	625.7	+46.5
19	627.5	42.10	637.1	+9.6
20	634.2	3.02	657.3	+23.1
21	645.2	0.13	663.0	+17.8
22	664.2	0.84	675.6	+11.4
23	754.9	0.84	762.1	+7.2
24	756.4	0.70	766.6	+10.2
25	759.1	35.53	769.8	+10.8
26	773.3	0.10	780.8	+7.5
27	779.9	0.11	792.2	+12.3
28	825.4	5.05	840.9	+15.5
29	842.9	0.07	848.5	+5.6
30	858.8	0.04	871.7	+13.0
31	880.4	14.72	900.5	+20.1
32	909.7	34.61	928.6	+18.9
33	921.6	1.48	929.5	+7.9
34	924.4	14.76	946.8	+22.4
35	960.8	4.09	986.3	+25.5
36	972.4	0.21	993.0	+20.6
37	978.4	4.23	1006.5	+28.1
38	990.9	0.00	1021.0	+30.1
39	1038.2	1.78	1046.0	+7.8
40	1143.4	0.20	1128.1	-15.4
41	1178.4	1.95	1155.9	-22.5
42	1184.0	0.21	1190.2	+6.3
43	1193.3	8.36	1202.7	+9.3
44	1201.4	1.36	1207.1	+5.8
45	1225.6	0.46	1230.5	+4.9
46	1298.7	8.02	1304.3	+5.6
47	1304.4	1.09	1310.9	+6.5
48	1309.0	0.10	1313.4	+4.4
49	1337.8	2.32	1341.4	+3.6
50	1383.7	3.51	1361.0	-22.6
51	1403.7	2.79	1407.4	+3.8
52	1434.7	0.54	1448.5	+13.8
53	1446.3	0.08	1464.6	+18.3
54	1477.6	1.05	1496.2	+18.6
55	1506.7	4.63	1521.9	+15.3
56	1527.8	0.90	1550.9	+23.0
57	1583.9	2.44	1610.9	+27.0
58	1606.2	0.81	1636.6	+30.4
59	1639.7	1.11	1666.3	+26.6
60	1677.4	2.86	1721.1	+43.7
61	1686.2	5.61	1734.5	+48.3
62	2222.2	5.24	2261.3	+39.1
63	3174.7	9.40	3219.6	+44.9
64	3177.1	0.37	3221.5	+44.4
65	3179.1	10.35	3222.4	+43.3
66	3183.5	1.14	3226.8	+43.3
67	3185.4	9.88	3228.8	+43.4
68	3196.7	33.33	3239.8	+43.1
69	3201.2	10.17	3244.6	+43.4
70	3209.8	42.35	3252.6	+42.8
71	3215.9	12.25	3258.6	+42.7
72	3495.0	107.15	3529.5	+34.5

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, 2026-09-21 22:27:19 → 2026-09-21 23:55:13, 5273 s, peak 5.76 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