benzofuran+F C8H5FO

B_137ea3990d · SMILES Fc1cc2ccccc2o1 · InChIKey LODIRNHHOYPTKA-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)

39 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	145.5	157.7	+12.1
2	252.6	261.6	+9.0
3	298.6	305.1	+6.5
4	346.5	359.8	+13.3
5	440.0	451.6	+11.6
6	490.6	492.4	+1.8
7	528.6	534.0	+5.4
8	580.6	594.2	+13.6
9	619.6	624.2	+4.6
10	641.1	671.1	+30.0
11	677.3	681.2	+3.9
12	744.2	758.9	+14.7
13	757.7	772.8	+15.1
14	785.8	798.9	+13.1
15	842.0	850.0	+8.0
16	864.8	884.1	+19.4
17	894.1	900.8	+6.7
18	929.9	962.6	+32.7
19	973.1	1003.9	+30.8
20	1005.8	1014.9	+9.1
21	1040.4	1050.2	+9.8
22	1131.0	1140.5	+9.5
23	1171.4	1169.7	-1.7
24	1186.9	1187.8	+0.8
25	1217.6	1229.6	+12.0
26	1282.9	1295.3	+12.4
27	1336.5	1340.6	+4.1
28	1376.0	1375.2	-0.8
29	1403.4	1401.4	-2.0
30	1500.5	1515.7	+15.3
31	1524.0	1540.8	+16.8
32	1642.1	1675.0	+32.9
33	1673.6	1710.3	+36.7
34	1695.8	1719.1	+23.2
35	3189.0	3231.9	+42.8
36	3201.9	3244.8	+42.9
37	3211.2	3253.8	+42.6
38	3225.4	3267.7	+42.3
39	3293.9	3333.2	+39.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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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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-hel1-16, 2026-09-27 01:00:40 → 2026-09-27 01:16:53, 973 s, peak 2.52 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest