pyridine+NH2+CF3 C6H5F3N2

B_1b434d2cd0 · SMILES Nc1ccncc1C(F)(F)F · InChIKey DYAGVPKVELUYPJ-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)

42 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	57.4	76.3	+18.9
2	123.6	141.1	+17.4
3	196.4	205.0	+8.6
4	212.2	223.8	+11.6
5	319.9	324.4	+4.5
6	339.3	351.2	+11.9
7	353.1	358.3	+5.2
8	416.5	439.7	+23.2
9	453.5	464.0	+10.5
10	469.9	479.6	+9.6
11	476.3	493.0	+16.7
12	550.9	558.5	+7.6
13	552.9	562.0	+9.1
14	583.1	589.0	+5.8
15	619.2	629.8	+10.6
16	689.5	695.0	+5.5
17	765.6	773.6	+8.0
18	770.7	787.6	+16.9
19	834.9	856.4	+21.5
20	876.6	884.8	+8.2
21	955.3	979.3	+24.0
22	993.5	1022.4	+28.9
23	1039.7	1053.8	+14.1
24	1097.0	1109.5	+12.5
25	1119.9	1132.6	+12.7
26	1144.2	1167.6	+23.4
27	1191.5	1211.3	+19.9
28	1244.3	1254.6	+10.3
29	1317.5	1296.3	-21.1
30	1341.4	1351.5	+10.2
31	1362.2	1379.1	+16.9
32	1384.3	1392.1	+7.7
33	1476.8	1494.5	+17.6
34	1546.3	1563.8	+17.6
35	1623.7	1659.1	+35.4
36	1659.9	1694.1	+34.3
37	1703.5	1722.4	+18.9
38	3172.8	3216.4	+43.6
39	3196.3	3240.4	+44.1
40	3202.6	3246.8	+44.3
41	3590.2	3636.3	+46.2
42	3696.1	3744.3	+48.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 9 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, 2026-09-27 05:06:05 → 2026-09-27 05:30:14, 1449 s, peak 3.01 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest