pyridine+OH+CF3 C6H4F3NO

B_0f06474656 · SMILES Oc1cncc(C(F)(F)F)c1 · InChIKey YUUZFMWMDPHTQS-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)

39 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	18.1	58.6	+40.5
2	125.8	143.7	+17.9
3	172.0	180.1	+8.1
4	231.7	246.7	+15.0
5	316.8	323.2	+6.4
6	328.5	336.1	+7.6
7	358.7	364.9	+6.3
8	359.6	422.5	+62.9
9	442.4	451.7	+9.3
10	475.0	486.1	+11.1
11	521.5	532.4	+10.9
12	548.0	552.5	+4.5
13	588.1	593.6	+5.5
14	650.3	663.0	+12.7
15	663.4	669.5	+6.2
16	724.5	736.3	+11.8
17	746.0	753.0	+6.9
18	882.9	908.3	+25.4
19	913.0	934.6	+21.7
20	938.0	947.4	+9.4
21	955.6	982.1	+26.5
22	1034.2	1041.2	+7.0
23	1109.2	1120.6	+11.5
24	1176.3	1189.4	+13.2
25	1188.0	1210.8	+22.8
26	1208.3	1214.2	+5.9
27	1233.6	1252.0	+18.4
28	1280.7	1292.3	+11.6
29	1337.8	1318.9	-18.9
30	1367.4	1370.8	+3.4
31	1374.9	1401.0	+26.1
32	1493.2	1514.8	+21.6
33	1529.0	1549.9	+20.9
34	1642.7	1680.8	+38.1
35	1661.5	1699.9	+38.5
36	3191.0	3234.5	+43.5
37	3193.9	3237.7	+43.8
38	3214.8	3257.9	+43.2
39	3744.6	3784.5	+39.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-16
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| 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-hel1-16, 2026-09-26 18:48:11 → 2026-09-26 19:08:33, 1221 s, peak 2.75 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest