benzene+F+CONH2 C7H6FNO

B_1a41c96f37 · SMILES NC(=O)c1cccc(F)c1 · InChIKey YPIGHNIIXYSPKF-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	63.2	93.7	+30.5
2	151.6	170.0	+18.4
3	187.1	197.4	+10.3
4	247.6	261.1	+13.5
5	352.1	358.6	+6.4
6	399.7	408.6	+8.9
7	422.9	444.6	+21.6
8	437.3	466.0	+28.8
9	492.2	506.0	+13.8
10	522.6	532.8	+10.2
11	552.9	564.9	+12.0
12	590.6	610.0	+19.4
13	623.5	635.2	+11.7
14	686.0	704.3	+18.3
15	727.7	735.5	+7.8
16	765.9	782.4	+16.5
17	811.7	830.9	+19.2
18	908.1	933.5	+25.4
19	919.3	941.5	+22.3
20	932.1	942.9	+10.9
21	973.2	1004.6	+31.4
22	1020.2	1027.7	+7.5
23	1100.0	1113.2	+13.2
24	1110.5	1122.4	+11.9
25	1130.1	1142.3	+12.2
26	1195.5	1195.1	-0.4
27	1275.5	1282.8	+7.3
28	1311.3	1306.7	-4.6
29	1367.5	1341.3	-26.2
30	1375.9	1401.7	+25.8
31	1488.0	1509.2	+21.2
32	1533.5	1550.2	+16.7
33	1646.9	1666.9	+20.0
34	1648.0	1681.5	+33.5
35	1666.8	1705.5	+38.7
36	1790.5	1822.0	+31.5
37	3195.8	3239.1	+43.3
38	3210.9	3254.5	+43.6
39	3226.5	3268.5	+42.0
40	3243.2	3285.5	+42.3
41	3578.0	3626.2	+48.3
42	3696.4	3745.3	+48.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 12 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-hel1-21, 2026-09-28 15:55:43 → 2026-09-28 16:15:40, 1197 s, peak 2.64 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest