naphthalene+vinyl+ethynyl C14H10

B_3f1a7eae04 · SMILES C#Cc1cccc2cccc(C=C)c12 · InChIKey RNUUWPAUGYNKQQ-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 3494 cm⁻¹ (2.9 µm), 79 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 — 2026-09-29, 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	45.2	0.01	55.7	+10.5
2	106.2	0.26	108.7	+2.4
3	140.7	0.23	156.4	+15.7
4	175.9	0.40	187.6	+11.7
5	193.4	3.03	204.0	+10.6
6	213.7	0.21	221.3	+7.7
7	289.3	1.91	295.4	+6.0
8	339.7	1.04	345.2	+5.5
9	368.7	0.83	376.3	+7.7
10	388.0	0.58	400.7	+12.6
11	470.8	0.05	478.3	+7.5
12	479.9	0.34	483.8	+4.0
13	492.1	0.77	502.5	+10.3
14	525.2	1.02	534.6	+9.4
15	548.6	2.17	551.8	+3.3
16	553.6	35.34	579.3	+25.7
17	571.5	8.31	607.1	+35.6
18	597.6	2.58	618.6	+21.0
19	629.4	45.02	661.6	+32.2
20	653.9	3.65	671.6	+17.7
21	670.1	0.56	680.7	+10.6
22	708.0	5.52	719.8	+11.8
23	781.7	1.56	793.4	+11.7
24	789.3	28.90	803.1	+13.8
25	803.1	3.65	807.8	+4.7
26	804.8	4.09	811.5	+6.7
27	847.7	37.40	866.3	+18.6
28	916.1	0.25	940.4	+24.3
29	931.4	21.45	956.2	+24.8
30	932.6	10.90	963.3	+30.7
31	972.9	0.04	998.2	+25.3
32	983.2	0.69	1004.6	+21.4
33	987.4	1.43	1013.9	+26.5
34	1030.2	18.41	1046.1	+15.9
35	1051.1	8.16	1055.0	+3.9
36	1062.2	1.16	1067.0	+4.8
37	1126.9	0.87	1137.0	+10.1
38	1152.4	1.40	1159.2	+6.8
39	1196.9	0.06	1181.4	-15.5
40	1203.7	2.84	1206.9	+3.2
41	1245.0	1.15	1230.8	-14.2
42	1256.4	1.15	1268.4	+12.1
43	1292.9	1.07	1305.9	+13.0
44	1341.2	2.74	1344.7	+3.6
45	1370.5	2.31	1360.8	-9.7
46	1385.8	5.71	1392.3	+6.5
47	1402.6	9.95	1414.2	+11.6
48	1471.5	3.46	1474.0	+2.5
49	1475.5	0.65	1485.6	+10.0
50	1500.7	0.26	1521.5	+20.8
51	1558.5	1.58	1590.5	+32.0
52	1623.1	3.80	1660.4	+37.3
53	1648.0	3.95	1674.4	+26.5
54	1660.3	1.06	1701.0	+40.7
55	1704.1	5.70	1736.9	+32.9
56	2211.0	1.79	2250.5	+39.5
57	3163.1	7.96	3201.7	+38.7
58	3181.5	0.74	3225.6	+44.1
59	3185.2	2.31	3228.2	+43.0
60	3199.0	17.15	3242.4	+43.4
61	3202.6	27.00	3245.6	+43.0
62	3209.3	4.73	3256.2	+46.9
63	3213.9	18.64	3257.8	+43.8
64	3218.1	12.62	3260.9	+42.8
65	3245.1	16.40	3289.2	+44.1
66	3494.0	79.18	3528.7	+34.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-29 12:01:23 → 2026-09-29 13:06:53, 3930 s, peak 4.99 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