naphthalene+vinyl+ethynyl C14H10

B_5da5a2a135 · SMILES C#Cc1ccc2cccc(C=C)c2c1 · InChIKey YRVCITNUZXVRMJ-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 94 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 — 2026-09-30, ubuntu-32gb-hel1-18
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	75.5	0.03	89.3	+13.8
2	87.5	0.29	96.9	+9.5
3	116.3	0.45	133.3	+17.0
4	151.4	0.92	159.9	+8.5
5	189.3	0.12	202.2	+12.9
6	226.6	0.41	240.6	+13.9
7	265.9	0.73	269.4	+3.4
8	336.8	0.40	344.5	+7.6
9	395.1	0.67	400.3	+5.2
10	403.8	3.37	414.4	+10.7
11	432.9	0.81	442.1	+9.2
12	444.5	0.71	456.5	+12.0
13	513.0	2.35	518.4	+5.3
14	522.7	4.11	527.2	+4.5
15	547.1	25.55	573.1	+25.9
16	561.3	1.77	574.3	+12.9
17	568.6	21.28	612.9	+44.3
18	609.3	4.58	642.0	+32.7
19	627.1	42.27	667.0	+39.8
20	657.7	2.36	678.3	+20.6
21	691.9	0.31	697.1	+5.2
22	725.1	2.55	736.1	+11.1
23	730.0	0.95	738.2	+8.2
24	771.0	10.56	784.1	+13.1
25	810.8	0.14	825.4	+14.6
26	857.8	51.67	873.9	+16.1
27	869.6	1.58	878.9	+9.4
28	910.6	8.38	923.7	+13.1
29	915.4	5.56	930.8	+15.4
30	924.8	0.45	948.3	+23.5
31	938.4	33.30	967.6	+29.2
32	968.8	0.13	997.4	+28.6
33	980.0	0.56	1014.7	+34.7
34	1028.3	10.93	1037.4	+9.0
35	1049.8	6.96	1057.0	+7.2
36	1062.1	1.99	1070.9	+8.8
37	1120.9	2.58	1124.6	+3.7
38	1184.6	1.41	1172.4	-12.3
39	1194.8	4.06	1197.9	+3.1
40	1215.3	0.17	1224.0	+8.6
41	1244.0	2.74	1239.9	-4.1
42	1279.7	3.37	1289.0	+9.3
43	1299.2	2.64	1308.1	+8.8
44	1344.8	0.99	1348.6	+3.8
45	1362.5	3.53	1366.1	+3.6
46	1408.1	0.22	1413.3	+5.2
47	1423.4	4.73	1421.3	-2.1
48	1461.1	2.10	1471.1	+10.1
49	1487.9	3.19	1506.4	+18.5
50	1496.7	3.70	1511.3	+14.5
51	1549.1	7.10	1576.2	+27.1
52	1619.8	1.75	1656.5	+36.7
53	1650.3	6.72	1678.1	+27.8
54	1672.3	2.09	1718.6	+46.3
55	1707.1	5.58	1740.4	+33.3
56	2223.2	3.46	2261.7	+38.5
57	3161.0	8.73	3201.6	+40.6
58	3169.6	6.32	3214.7	+45.1
59	3181.7	0.20	3225.5	+43.8
60	3185.4	8.16	3228.6	+43.1
61	3196.8	22.64	3240.2	+43.4
62	3210.4	25.85	3253.6	+43.2
63	3216.4	13.46	3259.1	+42.7
64	3229.2	3.27	3273.9	+44.8
65	3247.4	14.65	3291.6	+44.2
66	3495.0	93.80	3529.6	+34.6

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: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-30 04:44:23 → 2026-09-30 05:48:47, 3863 s, peak 4.75 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