pyrrole+CF3 C5H4F3N

B_143d1be881 · SMILES FC(F)(F)c1ccc[nH]1 · InChIKey IVDHYYCFEMRCDZ-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pendinganalytic check agrees

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

33 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	-42.1	50.7	+92.8
2	138.5	156.5	+18.0
3	191.0	200.9	+9.9
4	375.0	382.5	+7.5
5	379.4	382.8	+3.4
6	407.6	412.8	+5.2
7	501.8	531.5	+29.8
8	544.5	555.4	+10.9
9	574.7	580.1	+5.3
10	632.0	644.3	+12.3
11	689.1	706.5	+17.4
12	730.6	737.8	+7.1
13	731.6	749.6	+18.0
14	813.3	843.3	+30.0
15	877.3	903.3	+26.0
16	898.5	912.1	+13.6
17	949.0	955.8	+6.8
18	1064.5	1072.2	+7.7
19	1092.5	1101.7	+9.2
20	1134.5	1141.1	+6.7
21	1172.8	1185.8	+13.0
22	1185.8	1211.3	+25.5
23	1199.2	1218.5	+19.4
24	1298.0	1304.6	+6.6
25	1358.6	1381.6	+23.0
26	1471.5	1495.2	+23.8
27	1491.3	1514.1	+22.8
28	1497.6	1518.0	+20.3
29	1626.5	1654.2	+27.7
30	3261.6	3301.3	+39.8
31	3274.7	3314.7	+40.0
32	3288.2	3328.3	+40.1
33	3670.0	3716.5	+46.5

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| 2 cm⁻¹; wb97x max |Δω| 5 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 16:21:14 → 2026-09-26 16:32:31, 677 s, peak 2.22 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest