benzene+NH2+CF3 C7H6F3N

B_1c07e976be · SMILES Nc1ccc(C(F)(F)F)cc1 · InChIKey ODGIMMLDVSWADK-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)

45 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	11.2	58.3	+47.0
2	94.9	108.4	+13.5
3	177.9	184.2	+6.2
4	225.5	236.0	+10.5
5	313.0	315.3	+2.3
6	328.0	354.6	+26.6
7	359.7	365.1	+5.4
8	403.4	412.7	+9.3
9	417.6	426.6	+9.0
10	426.2	433.0	+6.8
11	503.4	512.6	+9.2
12	561.8	575.6	+13.8
13	573.8	578.7	+5.0
14	593.7	600.6	+6.9
15	613.3	618.5	+5.2
16	654.7	657.6	+2.9
17	740.8	756.3	+15.5
18	752.3	761.2	+8.9
19	827.5	846.2	+18.7
20	839.4	854.6	+15.2
21	851.5	863.5	+12.0
22	953.4	979.6	+26.2
23	956.5	986.4	+29.9
24	1027.2	1032.4	+5.2
25	1092.1	1101.9	+9.8
26	1092.2	1102.3	+10.1
27	1161.5	1159.0	-2.5
28	1172.5	1197.5	+25.0
29	1206.2	1214.0	+7.9
30	1217.3	1221.5	+4.2
31	1333.7	1339.2	+5.5
32	1347.4	1346.7	-0.8
33	1353.0	1360.3	+7.4
34	1382.2	1377.4	-4.7
35	1486.9	1500.4	+13.6
36	1575.3	1594.1	+18.8
37	1637.5	1670.6	+33.0
38	1676.5	1700.6	+24.1
39	1697.4	1722.5	+25.1
40	3182.7	3226.5	+43.8
41	3183.2	3226.9	+43.7
42	3217.7	3261.0	+43.3
43	3218.7	3261.9	+43.3
44	3561.3	3608.6	+47.3
45	3661.6	3710.6	+49.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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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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.

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 10 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, 2026-09-28 04:39:39 → 2026-09-28 05:02:45, 1385 s, peak 2.96 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest