furan+vinyl C6H6O

B_1e0fa2d7f0 · SMILES C=Cc1ccoc1 · InChIKey CYFIOEQOOFDASY-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pendinganalytic check agrees

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

33 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	-13.6	46.5	+60.1
2	210.9	219.6	+8.6
3	248.8	253.4	+4.6
4	462.1	462.9	+0.8
5	572.0	581.8	+9.8
6	619.4	634.9	+15.5
7	649.3	653.6	+4.3
8	710.8	729.0	+18.1
9	732.4	759.7	+27.3
10	790.6	826.1	+35.5
11	849.4	881.7	+32.3
12	889.6	896.1	+6.5
13	912.6	947.1	+34.5
14	976.1	982.4	+6.3
15	1033.8	1048.3	+14.5
16	1056.8	1063.3	+6.5
17	1085.4	1090.0	+4.6
18	1113.7	1118.0	+4.3
19	1212.6	1230.2	+17.6
20	1255.6	1262.5	+6.9
21	1292.1	1298.8	+6.7
22	1348.6	1350.3	+1.7
23	1406.6	1424.7	+18.2
24	1484.1	1489.5	+5.4
25	1549.0	1570.4	+21.4
26	1632.3	1662.6	+30.3
27	1715.7	1750.3	+34.6
28	3157.3	3198.5	+41.2
29	3167.7	3209.2	+41.5
30	3247.5	3291.3	+43.8
31	3262.3	3302.2	+39.9
32	3297.4	3336.2	+38.8
33	3305.0	3344.1	+39.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-28 07:37:58 → 2026-09-28 07:45:30, 452 s, peak 1.74 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest