benzene+F C6H5F

B_8b12a55d3a · SMILES Fc1ccccc1 · InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N

Anchored analytic check agrees

Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [MP2/cc-pVTZ − MP2/cc-pVDZ]; rung 4, anchored)

Band heights: not computed for this molecule yet (no dipole derivatives); positions only. Compared with the cheap Hessian (B3LYP, analytic): frequency rms 19.0 cm⁻¹.

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored — evidence
Validated

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

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

Both functionals are drawn in the anchor chart above; the table lists the values of the corpus.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	242.2	252.7	+10.6
2	405.0	410.0	+5.0
3	426.0	438.2	+12.3
4	511.6	525.0	+13.4
5	524.5	527.0	+2.5
6	627.8	631.0	+3.2
7	694.0	711.7	+17.6
8	764.5	779.8	+15.3
9	829.1	834.7	+5.7
10	834.0	857.7	+23.6
11	901.0	928.0	+27.0
12	960.5	994.8	+34.2
13	984.6	1014.4	+29.8
14	1021.2	1028.6	+7.4
15	1047.3	1055.5	+8.2
16	1099.3	1104.9	+5.6
17	1187.7	1181.5	-6.2
18	1189.5	1187.8	-1.7
19	1279.0	1290.0	+11.0
20	1334.9	1314.8	-20.1
21	1362.8	1347.5	-15.3
22	1503.4	1514.5	+11.1
23	1546.9	1559.7	+12.8
24	1660.1	1694.2	+34.1
25	1661.0	1695.9	+34.8
26	3189.1	3231.7	+42.6
27	3197.8	3240.6	+42.7
28	3211.1	3253.5	+42.4
29	3223.0	3265.2	+42.2
30	3224.4	3266.6	+42.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 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)
Coupled-cluster anchor: CCSD(T)/cc-pVDZ + [MP2/cc-pVTZ − MP2/cc-pVDZ]
Anchor spectrum: Hessian composite_full_fluorobenzene_2026-10-07.npz
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest