benzene+F+CONH2+ C7H6FNO

P3c_1a41c96f37 · SMILES NC(=O)c1cccc(F)c1 · InChIKey YPIGHNIIXYSPKF-UHFFFAOYSA-N

Cheap level done

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	75.7	72.5	-3.2
2	117.3	131.2	+13.8
3	176.9	187.1	+10.2
4	227.1	202.6	-24.5
5	328.3	262.0	-66.3
6	352.0	354.1	+2.2
7	419.9	423.9	+3.9
8	444.3	429.0	-15.3
9	476.8	461.0	-15.8
10	494.9	498.2	+3.3
11	568.2	573.1	+4.9
12	602.0	614.9	+13.0
13	624.4	626.5	+2.2
14	648.2	638.9	-9.3
15	710.4	714.6	+4.2
16	741.8	757.9	+16.1
17	805.7	813.4	+7.6
18	893.0	899.4	+6.5
19	925.5	918.5	-7.1
20	938.9	953.5	+14.5
21	1002.6	1003.9	+1.3
22	1005.8	1024.0	+18.2
23	1100.2	1087.6	-12.6
24	1103.4	1109.5	+6.2
25	1134.5	1126.7	-7.9
26	1176.0	1153.2	-22.8
27	1294.5	1280.0	-14.6
28	1329.6	1333.1	+3.5
29	1400.2	1386.5	-13.8
30	1434.7	1450.3	+15.5
31	1486.8	1470.2	-16.7
32	1497.5	1479.8	-17.7
33	1536.7	1521.4	-15.3
34	1574.3	1579.8	+5.5
35	1636.5	1652.1	+15.5
36	1704.3	1724.3	+20.0
37	3233.6	3272.8	+39.2
38	3238.4	3278.8	+40.4
39	3242.4	3281.9	+39.4
40	3252.2	3293.5	+41.3
41	3560.3	3600.4	+40.0
42	3680.1	3723.0	+42.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-10 15:54:43 → 2026-10-10 16:52:08, 3444 s, peak 2.38 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest