pyridine+CHO+CF3 C7H4F3NO

B_0c36df327e · SMILES O=Cc1cncc(C(F)(F)F)c1 · InChIKey KIEHHNVILFHOIG-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	20.2	56.1	+36.0
2	91.2	120.3	+29.1
3	140.2	148.4	+8.2
4	150.4	169.3	+18.9
5	230.5	249.9	+19.4
6	243.0	252.6	+9.6
7	306.8	310.7	+3.9
8	324.3	331.7	+7.4
9	379.6	384.1	+4.5
10	444.6	456.9	+12.2
11	473.6	478.4	+4.9
12	485.1	493.9	+8.8
13	579.2	584.5	+5.3
14	621.6	631.6	+10.0
15	649.4	654.7	+5.2
16	692.5	698.5	+6.0
17	724.4	731.7	+7.3
18	768.1	776.0	+7.9
19	912.0	923.8	+11.7
20	925.1	940.8	+15.6
21	967.4	983.7	+16.3
22	998.3	1015.2	+16.8
23	1035.3	1049.5	+14.3
24	1042.5	1057.0	+14.5
25	1109.6	1118.3	+8.7
26	1188.4	1198.9	+10.4
27	1196.8	1221.7	+24.9
28	1215.2	1231.9	+16.7
29	1229.3	1237.0	+7.7
30	1312.3	1280.1	-32.3
31	1350.9	1354.7	+3.8
32	1366.4	1385.0	+18.7
33	1429.4	1438.3	+8.8
34	1475.8	1493.8	+18.0
35	1501.7	1519.2	+17.4
36	1626.7	1665.9	+39.2
37	1661.2	1701.1	+39.8
38	1808.5	1842.3	+33.8
39	2920.0	2969.9	+49.8
40	3201.8	3244.4	+42.6
41	3204.1	3247.3	+43.2
42	3207.3	3249.4	+42.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, 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| 4 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-hel1-21, 2026-09-25 23:06:34 → 2026-09-25 23:35:26, 1731 s, peak 3.28 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest