naphthalene+CHO+ethynyl C13H8O

B_0af4dd51dc · SMILES C#Cc1cc(C=O)c2ccccc2c1 · InChIKey SWVZWDIGAOQVNO-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1789 cm⁻¹ (5.6 µm), 250 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 — 2026-09-27, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

60 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	86.0	0.21	92.3	+6.3
2	93.5	3.12	115.5	+22.0
3	122.1	0.09	136.7	+14.5
4	157.7	4.53	178.2	+20.6
5	219.9	7.73	228.4	+8.5
6	221.9	1.36	238.6	+16.7
7	276.3	3.23	284.6	+8.3
8	363.9	0.80	371.2	+7.3
9	393.5	2.77	400.2	+6.7
10	404.0	0.05	414.3	+10.3
11	427.4	0.52	433.4	+6.0
12	448.0	1.34	460.0	+12.0
13	508.0	1.62	512.7	+4.7
14	523.9	2.69	530.3	+6.4
15	558.5	3.63	569.0	+10.6
16	559.7	43.29	597.6	+37.9
17	593.1	6.19	632.6	+39.6
18	632.5	2.92	636.8	+4.2
19	636.9	43.59	672.7	+35.7
20	661.2	0.75	683.7	+22.5
21	727.8	31.59	736.1	+8.3
22	762.0	8.72	767.3	+5.3
23	777.2	32.81	785.7	+8.5
24	790.8	4.44	802.4	+11.6
25	890.0	3.41	899.1	+9.0
26	891.6	5.77	900.0	+8.4
27	911.0	21.40	936.7	+25.8
28	931.8	6.73	951.4	+19.6
29	973.6	11.31	984.6	+11.0
30	975.2	3.64	1002.9	+27.7
31	1013.8	0.61	1036.8	+23.0
32	1023.4	0.12	1046.3	+22.9
33	1058.0	1.54	1067.7	+9.8
34	1084.2	46.03	1094.7	+10.6
35	1165.0	8.88	1168.8	+3.8
36	1196.6	6.37	1191.3	-5.3
37	1207.0	1.41	1214.3	+7.3
38	1250.0	16.32	1247.9	-2.1
39	1265.5	42.78	1265.2	-0.4
40	1320.3	8.75	1330.0	+9.8
41	1385.2	2.91	1381.1	-4.1
42	1402.8	11.01	1407.6	+4.8
43	1425.8	1.88	1431.2	+5.4
44	1443.4	9.17	1455.3	+11.9
45	1476.8	1.48	1488.0	+11.2
46	1504.5	5.70	1521.1	+16.6
47	1551.4	48.63	1579.6	+28.2
48	1615.4	18.41	1647.7	+32.3
49	1652.0	3.68	1682.5	+30.5
50	1674.6	1.92	1719.5	+44.9
51	1788.8	249.55	1823.2	+34.5
52	2227.1	1.10	2265.4	+38.3
53	2906.9	131.14	2958.5	+51.5
54	3183.4	0.67	3226.5	+43.0
55	3194.5	12.99	3237.3	+42.7
56	3194.9	5.39	3238.8	+43.9
57	3202.2	7.36	3245.2	+43.0
58	3209.7	28.60	3251.8	+42.1
59	3261.2	6.15	3305.7	+44.5
60	3493.9	97.67	3528.1	+34.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-27 20:20:40 → 2026-09-27 21:28:06, 4045 s, peak 4.77 GB, deck 9e27bf8e9348
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