pyridine+Cl+CF3 C6H3ClF3N

B_13b45784c7 · SMILES FC(F)(F)c1ccncc1Cl · InChIKey YNYROPYZSZBORI-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	42.0	69.4	+27.4
2	113.8	134.8	+20.9
3	161.6	164.9	+3.3
4	184.9	203.1	+18.3
5	279.6	287.2	+7.6
6	311.4	314.4	+3.1
7	336.6	347.2	+10.6
8	420.9	428.0	+7.1
9	445.0	462.5	+17.5
10	463.7	468.8	+5.1
11	511.6	521.6	+10.0
12	582.0	587.5	+5.5
13	622.1	633.3	+11.2
14	658.5	665.5	+7.0
15	737.1	745.4	+8.2
16	759.0	781.3	+22.3
17	795.5	803.3	+7.9
18	861.5	880.3	+18.8
19	943.0	972.8	+29.7
20	988.9	1021.0	+32.1
21	1047.1	1061.2	+14.1
22	1097.7	1107.6	+9.9
23	1142.9	1157.4	+14.6
24	1196.8	1213.4	+16.6
25	1210.4	1219.0	+8.6
26	1230.4	1235.3	+4.9
27	1291.2	1270.0	-21.2
28	1315.3	1325.6	+10.3
29	1340.7	1362.6	+21.8
30	1445.6	1457.5	+11.8
31	1522.4	1544.1	+21.7
32	1606.9	1647.7	+40.8
33	1639.4	1681.8	+42.4
34	3193.3	3235.9	+42.6
35	3200.5	3243.5	+43.0
36	3243.1	3286.4	+43.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 12 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-26 14:25:10 → 2026-09-26 14:46:10, 1259 s, peak 2.92 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest