indole+F C8H6FN

B_172a24dc77 · SMILES Fc1cccc2cc[nH]c12 · InChIKey XONKJZDHGCMRRF-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)

42 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	190.2	204.8	+14.6
2	208.3	219.9	+11.5
3	260.3	266.1	+5.8
4	294.6	306.6	+11.9
5	378.2	418.8	+40.6
6	479.6	484.6	+4.9
7	507.5	511.4	+3.8
8	540.5	555.0	+14.4
9	576.2	594.0	+17.9
10	613.1	619.3	+6.2
11	627.5	642.1	+14.6
12	679.6	684.6	+5.0
13	722.9	742.5	+19.6
14	751.8	767.5	+15.7
15	788.7	809.0	+20.3
16	855.0	864.3	+9.3
17	858.8	891.1	+32.4
18	874.5	910.3	+35.8
19	910.5	915.6	+5.1
20	947.3	979.6	+32.3
21	1048.3	1059.2	+10.9
22	1075.5	1085.0	+9.5
23	1099.2	1108.0	+8.8
24	1134.3	1138.6	+4.3
25	1198.1	1199.3	+1.2
26	1240.3	1251.5	+11.2
27	1279.2	1288.4	+9.2
28	1323.3	1333.5	+10.2
29	1380.7	1371.1	-9.6
30	1390.5	1399.1	+8.6
31	1462.9	1479.5	+16.6
32	1484.3	1498.1	+13.8
33	1545.2	1564.8	+19.5
34	1576.9	1597.8	+21.0
35	1638.5	1672.5	+34.0
36	1694.0	1732.5	+38.5
37	3190.8	3233.8	+43.0
38	3206.6	3249.6	+43.0
39	3223.0	3265.7	+42.7
40	3260.6	3300.7	+40.1
41	3280.3	3320.7	+40.5
42	3677.4	3723.7	+46.3

Structure

2D depiction from the SMILES.

Status ladder

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

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-28 01:12:13 → 2026-09-28 01:30:57, 1124 s, peak 2.69 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest