benzene+F+CONH2 C7H6FNO

B_145ae84fff · SMILES NC(=O)c1ccc(F)cc1 · InChIKey VNDHYTGVCGVETQ-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	69.7	95.1	+25.4
2	109.8	123.4	+13.6
3	194.7	205.9	+11.1
4	293.6	307.0	+13.4
5	343.1	347.2	+4.1
6	400.0	405.8	+5.8
7	425.8	437.9	+12.2
8	429.4	444.7	+15.3
9	485.4	496.7	+11.4
10	518.1	526.8	+8.7
11	564.5	581.2	+16.6
12	585.2	594.4	+9.2
13	647.1	650.7	+3.6
14	695.6	712.1	+16.5
15	714.5	725.7	+11.2
16	773.0	789.8	+16.8
17	834.3	848.4	+14.1
18	852.9	861.4	+8.4
19	863.7	878.1	+14.4
20	955.7	978.3	+22.6
21	984.7	1007.0	+22.4
22	1034.6	1039.7	+5.1
23	1099.9	1113.6	+13.7
24	1132.5	1132.9	+0.4
25	1148.1	1162.5	+14.5
26	1190.1	1187.4	-2.6
27	1287.5	1297.2	+9.7
28	1328.0	1316.5	-11.5
29	1355.5	1325.5	-30.0
30	1379.3	1404.8	+25.5
31	1453.2	1467.2	+14.1
32	1559.9	1577.5	+17.6
33	1642.9	1666.6	+23.7
34	1648.4	1676.3	+27.9
35	1666.1	1704.0	+37.8
36	1787.1	1819.2	+32.0
37	3200.3	3244.6	+44.3
38	3220.3	3262.3	+41.9
39	3226.1	3268.2	+42.1
40	3234.1	3276.8	+42.7
41	3575.9	3624.4	+48.5
42	3693.4	3742.6	+49.1

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| 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-hel1-16, 2026-09-27 02:39:42 → 2026-09-27 02:59:13, 1171 s, peak 2.63 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest