naphthalene+vinyl+ethynyl C14H10

B_6454963cc9 · SMILES C#CC(=C)c1ccc2ccccc2c1 · InChIKey JCIPRWPQAWLMFT-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

51 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 73 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-hel1-16
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	34.7	0.01	55.6	+21.0
2	78.3	0.41	94.6	+16.2
3	129.5	0.42	140.0	+10.5
4	181.1	0.16	192.9	+11.8
5	200.6	0.80	206.9	+6.3
6	226.3	0.50	243.9	+17.7
7	313.1	1.43	331.0	+18.0
8	348.3	0.74	355.4	+7.1
9	376.8	0.29	389.2	+12.4
10	403.5	0.13	414.0	+10.5
11	443.1	4.28	451.3	+8.3
12	489.9	10.02	494.8	+4.9
13	514.3	1.55	524.8	+10.6
14	527.4	0.15	531.5	+4.2
15	574.8	37.02	596.6	+21.8
16	589.3	10.53	631.8	+42.5
17	622.1	4.19	637.9	+15.8
18	626.1	34.34	644.0	+17.9
19	638.4	5.88	677.8	+39.3
20	689.3	5.01	694.0	+4.7
21	694.0	1.40	703.4	+9.4
22	734.0	1.76	753.4	+19.4
23	767.4	27.18	778.2	+10.8
24	785.2	0.51	794.5	+9.3
25	786.4	1.45	800.2	+13.8
26	841.8	24.80	853.9	+12.0
27	855.0	4.01	863.9	+8.9
28	880.0	18.45	895.8	+15.9
29	916.4	28.92	936.9	+20.5
30	920.6	15.84	939.9	+19.3
31	932.1	4.18	966.0	+34.0
32	956.6	3.56	979.9	+23.3
33	971.6	2.60	986.6	+15.0
34	975.1	0.45	1002.8	+27.8
35	990.4	0.02	1019.9	+29.5
36	1050.7	1.52	1060.0	+9.3
37	1125.5	1.80	1134.3	+8.8
38	1167.3	6.46	1162.9	-4.4
39	1187.6	0.39	1173.3	-14.3
40	1193.0	0.90	1194.0	+0.9
41	1238.5	10.66	1230.9	-7.5
42	1270.3	10.79	1279.7	+9.4
43	1301.1	5.67	1308.3	+7.3
44	1305.9	22.87	1325.2	+19.3
45	1396.8	6.41	1402.1	+5.4
46	1414.6	1.32	1407.5	-7.0
47	1422.1	1.10	1428.5	+6.4
48	1450.5	1.91	1458.5	+8.1
49	1482.8	3.83	1497.6	+14.8
50	1518.6	0.40	1534.0	+15.4
51	1559.1	12.54	1585.0	+25.9
52	1622.4	0.65	1654.2	+31.7
53	1655.5	0.63	1687.0	+31.5
54	1666.2	14.57	1696.7	+30.4
55	1686.8	1.20	1733.3	+46.5
56	2218.7	0.22	2255.2	+36.5
57	3177.1	2.27	3220.6	+43.5
58	3180.8	2.61	3222.3	+41.4
59	3182.5	2.54	3224.9	+42.4
60	3183.8	8.09	3226.4	+42.7
61	3191.7	6.14	3235.9	+44.2
62	3195.3	35.43	3238.3	+43.0
63	3208.3	34.09	3250.9	+42.6
64	3213.8	9.03	3257.3	+43.5
65	3270.9	6.62	3315.4	+44.5
66	3494.8	72.65	3529.1	+34.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 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-hel1-16, 2026-09-30 01:14:10 → 2026-09-30 02:16:19, 3729 s, peak 4.76 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