naphthalene+vinyl+ethynyl C14H10

B_04b217a4ae · SMILES C#Cc1cc(C=C)c2ccccc2c1 · InChIKey VOXCIKTUXXUKTR-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 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 — 2026-09-27, ubuntu-32gb-hel1-14
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	81.7	0.04	101.6	+19.9
2	91.4	0.56	112.9	+21.5
3	115.4	0.40	128.9	+13.4
4	135.2	0.60	151.4	+16.2
5	190.6	0.08	203.6	+13.0
6	224.1	0.04	240.7	+16.7
7	266.0	0.68	279.1	+13.1
8	334.1	0.16	342.5	+8.5
9	397.5	0.15	402.7	+5.2
10	399.4	1.16	411.0	+11.6
11	431.6	0.42	441.9	+10.2
12	452.8	2.38	462.2	+9.5
13	513.4	2.61	519.3	+5.9
14	521.0	1.24	527.3	+6.2
15	543.3	8.71	555.0	+11.7
16	550.7	20.92	574.4	+23.8
17	569.5	24.79	634.3	+64.9
18	625.0	21.60	637.7	+12.7
19	632.1	18.79	640.3	+8.2
20	636.6	4.98	675.6	+39.0
21	663.0	0.63	677.0	+13.9
22	713.2	10.61	723.0	+9.7
23	767.1	25.44	776.3	+9.1
24	769.6	0.04	778.6	+9.0
25	803.8	6.02	818.1	+14.4
26	873.8	5.17	891.5	+17.7
27	885.2	0.21	892.8	+7.6
28	905.6	22.73	930.2	+24.6
29	916.4	6.96	936.1	+19.7
30	939.8	34.29	968.3	+28.5
31	958.0	3.24	978.0	+20.0
32	963.7	4.15	990.1	+26.5
33	990.7	0.08	1020.8	+30.1
34	1031.0	6.44	1040.5	+9.6
35	1037.9	12.92	1053.3	+15.4
36	1068.2	0.94	1078.2	+10.0
37	1095.9	1.94	1104.2	+8.3
38	1161.0	0.21	1163.9	+2.9
39	1193.3	0.85	1177.5	-15.9
40	1205.2	1.02	1210.0	+4.8
41	1255.0	4.20	1239.3	-15.7
42	1267.2	2.21	1271.1	+3.9
43	1305.6	1.42	1310.2	+4.6
44	1348.1	0.47	1356.6	+8.5
45	1382.8	4.26	1386.4	+3.6
46	1407.4	0.37	1411.0	+3.6
47	1431.7	3.79	1432.3	+0.5
48	1451.3	6.33	1471.3	+20.0
49	1476.7	6.76	1484.5	+7.8
50	1498.6	0.92	1514.6	+16.0
51	1552.9	5.33	1578.5	+25.6
52	1619.4	0.52	1652.4	+33.0
53	1648.8	10.83	1682.1	+33.3
54	1676.0	0.56	1720.5	+44.5
55	1708.0	5.13	1740.9	+33.0
56	2224.6	3.18	2262.8	+38.2
57	3160.4	9.90	3201.3	+41.0
58	3169.6	6.78	3214.5	+44.9
59	3181.3	1.47	3224.6	+43.3
60	3191.3	8.34	3234.6	+43.2
61	3202.7	5.60	3246.1	+43.4
62	3206.3	33.79	3249.2	+42.9
63	3217.0	5.26	3260.5	+43.5
64	3219.0	20.93	3263.3	+44.3
65	3247.7	15.80	3291.8	+44.2
66	3495.0	93.70	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| 6 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-hel1-14, 2026-09-27 12:36:57 → 2026-09-27 13:51:37, 4480 s, peak 5.19 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