pyridine+NH2+CF3 C6H5F3N2

B_1577cd1e04 · SMILES Nc1cnccc1C(F)(F)F · InChIKey DROFUWWORPKKSI-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	57.5	76.8	+19.4
2	122.6	140.8	+18.2
3	195.6	202.9	+7.3
4	215.0	229.8	+14.8
5	315.3	318.6	+3.3
6	346.9	355.0	+8.1
7	350.6	358.5	+7.9
8	375.4	392.6	+17.2
9	454.8	463.1	+8.3
10	466.1	478.3	+12.2
11	524.6	537.3	+12.7
12	561.9	570.8	+9.0
13	565.3	575.5	+10.2
14	606.5	611.6	+5.2
15	627.2	639.8	+12.7
16	663.2	668.8	+5.6
17	761.3	768.9	+7.5
18	768.4	786.7	+18.3
19	842.0	863.1	+21.2
20	863.7	872.6	+9.0
21	915.9	944.3	+28.5
22	964.8	998.1	+33.3
23	1069.6	1079.1	+9.5
24	1092.5	1103.0	+10.5
25	1110.9	1119.3	+8.4
26	1155.3	1178.6	+23.3
27	1204.5	1225.2	+20.8
28	1243.2	1242.4	-0.8
29	1298.3	1278.4	-19.9
30	1326.4	1332.3	+5.9
31	1352.2	1371.6	+19.5
32	1377.8	1385.3	+7.5
33	1479.0	1497.6	+18.6
34	1543.1	1563.1	+19.9
35	1621.7	1656.6	+34.9
36	1653.8	1691.5	+37.8
37	1701.9	1720.2	+18.3
38	3147.8	3193.0	+45.3
39	3193.0	3236.0	+43.0
40	3233.2	3277.0	+43.8
41	3575.5	3622.4	+46.9
42	3678.0	3726.9	+49.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 11 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, 2026-09-28 08:31:15 → 2026-09-28 08:56:09, 1494 s, peak 2.94 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest