pyridine+Cl+CF3 C6H3ClF3N

B_0cd9ab5bed · SMILES FC(F)(F)c1cc(Cl)ccn1 · InChIKey FZINIBTZNSPWQR-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	37.6	64.6	+27.0
2	123.3	137.2	+13.9
3	151.2	159.2	+8.0
4	192.6	210.0	+17.4
5	272.4	278.6	+6.2
6	315.7	322.9	+7.1
7	349.7	356.2	+6.5
8	397.1	401.8	+4.7
9	436.9	442.0	+5.1
10	453.4	464.6	+11.2
11	519.5	529.2	+9.7
12	578.4	583.4	+5.0
13	636.9	652.6	+15.7
14	688.3	693.9	+5.7
15	723.1	731.0	+7.9
16	771.7	785.5	+13.8
17	832.8	842.2	+9.5
18	857.7	869.9	+12.1
19	915.5	928.3	+12.9
20	986.8	1010.5	+23.6
21	1010.9	1022.5	+11.6
22	1107.5	1114.1	+6.6
23	1126.0	1134.9	+8.9
24	1151.7	1164.0	+12.3
25	1217.6	1237.3	+19.7
26	1219.6	1241.5	+21.9
27	1306.1	1267.8	-38.4
28	1310.6	1317.7	+7.1
29	1350.2	1369.1	+18.9
30	1442.8	1464.1	+21.3
31	1517.6	1538.0	+20.4
32	1620.5	1660.0	+39.5
33	1631.8	1674.8	+43.1
34	3189.5	3231.9	+42.5
35	3235.9	3277.8	+41.9
36	3258.3	3301.2	+42.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-18
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| 9 cm⁻¹; wb97x max |Δω| 6 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-hel1-18, 2026-09-26 10:19:41 → 2026-09-26 10:39:27, 1186 s, peak 2.72 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest