pyridine+F+CF3 C6H3F4N

B_01acfffd1a · SMILES Fc1cc(C(F)(F)F)ccn1 · InChIKey DFNQBXZKPUBEIX-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)

36 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	24.9	60.1	+35.2
2	124.3	140.1	+15.8
3	172.7	180.6	+7.9
4	221.4	236.0	+14.6
5	312.6	316.1	+3.6
6	329.3	336.7	+7.4
7	364.2	369.1	+4.9
8	466.1	472.8	+6.6
9	470.2	480.9	+10.7
10	527.4	536.4	+9.0
11	567.6	571.2	+3.6
12	582.8	588.2	+5.4
13	670.2	675.3	+5.1
14	681.8	698.1	+16.3
15	745.2	762.7	+17.5
16	766.1	771.8	+5.7
17	858.9	871.1	+12.2
18	889.5	912.8	+23.3
19	933.4	940.7	+7.3
20	982.9	1008.4	+25.6
21	1010.5	1021.4	+10.9
22	1100.6	1109.9	+9.3
23	1140.7	1142.9	+2.1
24	1200.6	1225.2	+24.6
25	1220.8	1230.3	+9.4
26	1260.0	1269.6	+9.6
27	1331.9	1300.6	-31.3
28	1335.9	1341.4	+5.5
29	1361.1	1383.1	+22.0
30	1459.9	1480.3	+20.4
31	1532.5	1551.7	+19.2
32	1635.8	1673.3	+37.5
33	1667.6	1707.0	+39.4
34	3196.0	3238.2	+42.2
35	3239.6	3281.6	+42.1
36	3250.3	3293.0	+42.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-21
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| 3 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 07:45:34 → 2026-09-25 08:06:00, 1226 s, peak 2.75 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest