pyridine+CN+CF3 C7H3F3N2

B_0fd2fd1f5a · SMILES N#Cc1ccncc1C(F)(F)F · InChIKey XDFMPLZEHJZSPJ-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	33.2	61.9	+28.6
2	112.7	129.4	+16.7
3	121.9	132.2	+10.3
4	154.3	172.6	+18.3
5	217.5	233.1	+15.6
6	309.6	321.2	+11.6
7	320.4	324.5	+4.0
8	375.0	383.8	+8.7
9	384.4	402.4	+18.0
10	476.2	485.0	+8.8
11	487.2	492.1	+4.9
12	552.7	562.6	+9.9
13	580.1	588.1	+8.0
14	608.0	617.7	+9.7
15	619.8	631.6	+11.8
16	692.5	698.0	+5.5
17	758.4	765.5	+7.1
18	771.0	787.1	+16.1
19	819.8	827.9	+8.1
20	864.8	876.0	+11.1
21	964.7	975.8	+11.1
22	1001.7	1025.8	+24.0
23	1054.0	1066.4	+12.4
24	1115.8	1121.8	+6.0
25	1179.7	1192.5	+12.9
26	1203.5	1228.7	+25.2
27	1224.4	1234.5	+10.1
28	1254.6	1257.2	+2.6
29	1287.4	1268.2	-19.2
30	1317.8	1323.7	+5.9
31	1357.2	1376.1	+18.9
32	1461.0	1476.1	+15.1
33	1533.1	1553.5	+20.4
34	1607.7	1646.8	+39.2
35	1640.4	1683.7	+43.2
36	2359.9	2400.7	+40.8
37	3192.1	3234.2	+42.1
38	3219.4	3262.6	+43.2
39	3233.7	3275.1	+41.4

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| 5 cm⁻¹; wb97x max |Δω| 8 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 21:06:39 → 2026-09-26 21:29:30, 1371 s, peak 3.0 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest