benzene+F+CHO C7H5FO

B_1c26b0b4f7 · SMILES O=Cc1ccc(F)cc1 · InChIKey UOQXIWFBQSVDPP-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

36 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	103.0	120.1	+17.1
2	195.0	211.5	+16.5
3	201.1	220.2	+19.1
4	338.0	348.4	+10.4
5	387.6	391.6	+4.0
6	424.4	429.7	+5.3
7	431.7	441.7	+10.0
8	518.9	527.6	+8.7
9	610.6	615.4	+4.8
10	646.9	651.0	+4.2
11	709.0	726.5	+17.5
12	788.8	797.1	+8.3
13	833.9	850.1	+16.3
14	848.6	860.2	+11.6
15	873.9	884.1	+10.3
16	954.0	974.5	+20.5
17	982.6	1010.4	+27.8
18	1031.5	1037.8	+6.3
19	1032.9	1054.7	+21.8
20	1125.2	1126.8	+1.5
21	1180.5	1182.6	+2.2
22	1231.8	1248.6	+16.8
23	1289.8	1302.6	+12.8
24	1323.2	1321.3	-2.0
25	1364.0	1329.3	-34.7
26	1434.8	1442.2	+7.4
27	1468.3	1481.8	+13.5
28	1557.4	1576.2	+18.8
29	1642.7	1676.1	+33.4
30	1662.5	1700.8	+38.3
31	1799.5	1833.4	+33.9
32	2908.8	2959.2	+50.3
33	3187.3	3230.2	+42.9
34	3217.1	3259.1	+42.0
35	3227.7	3269.4	+41.7
36	3229.6	3271.9	+42.3

Structure

2D depiction from the SMILES.

Status ladder

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

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-28 07:59:41 → 2026-09-28 08:14:23, 881 s, peak 2.27 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest