pyridine+NH2+CF3 C6H5F3N2

B_110bac4b37 · SMILES Nc1cncc(C(F)(F)F)c1 · InChIKey NJFRBMFEAGFNDC-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	28.3	59.6	+31.3
2	125.7	144.1	+18.5
3	172.0	179.4	+7.4
4	221.3	234.5	+13.2
5	305.3	318.6	+13.4
6	313.4	329.3	+15.9
7	326.4	334.3	+7.9
8	356.0	360.5	+4.5
9	430.1	437.4	+7.3
10	471.5	482.5	+11.0
11	514.2	526.0	+11.8
12	548.2	554.3	+6.1
13	575.4	587.9	+12.5
14	587.4	594.2	+6.8
15	654.5	665.9	+11.4
16	666.4	673.0	+6.6
17	727.9	738.3	+10.4
18	746.9	753.8	+6.9
19	886.5	908.3	+21.9
20	910.5	934.0	+23.4
21	936.8	948.3	+11.5
22	939.5	965.3	+25.8
23	1031.4	1038.2	+6.9
24	1100.6	1111.3	+10.6
25	1119.1	1128.4	+9.3
26	1187.3	1210.1	+22.8
27	1197.9	1212.7	+14.8
28	1229.9	1241.4	+11.6
29	1289.8	1291.9	+2.1
30	1331.8	1307.4	-24.3
31	1369.5	1374.1	+4.6
32	1380.9	1403.5	+22.5
33	1497.9	1519.2	+21.3
34	1524.9	1544.8	+19.9
35	1628.5	1666.2	+37.7
36	1662.3	1694.6	+32.2
37	1694.9	1717.7	+22.8
38	3151.0	3196.0	+45.0
39	3205.4	3249.5	+44.1
40	3209.3	3252.7	+43.5
41	3559.6	3606.8	+47.2
42	3658.9	3708.0	+49.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 7 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-27 21:31:44 → 2026-09-27 21:54:02, 1338 s, peak 2.87 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest