pyridine+CN+CF3 C7H3F3N2

B_0881ab79cc · SMILES N#Cc1cnccc1C(F)(F)F · InChIKey DHIRCRHQLUNYDS-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	31.9	60.2	+28.2
2	112.7	129.6	+16.9
3	120.7	132.1	+11.4
4	154.9	176.6	+21.6
5	216.0	231.7	+15.7
6	316.9	320.6	+3.7
7	317.4	328.4	+11.0
8	368.1	382.4	+14.4
9	374.3	388.5	+14.2
10	488.7	497.2	+8.5
11	505.6	511.0	+5.3
12	553.1	564.2	+11.1
13	573.2	583.5	+10.3
14	610.1	619.8	+9.6
15	620.4	632.9	+12.5
16	665.0	670.8	+5.8
17	762.5	769.1	+6.6
18	771.3	787.9	+16.5
19	822.1	830.4	+8.3
20	869.6	881.4	+11.8
21	959.5	974.8	+15.3
22	1001.1	1032.6	+31.5
23	1077.1	1086.7	+9.6
24	1095.3	1105.0	+9.7
25	1203.1	1220.5	+17.4
26	1211.0	1223.7	+12.7
27	1227.8	1235.8	+8.0
28	1235.0	1249.0	+14.0
29	1298.0	1275.6	-22.4
30	1321.4	1333.2	+11.9
31	1346.3	1366.2	+19.9
32	1449.4	1464.2	+14.8
33	1535.9	1557.9	+22.0
34	1612.9	1652.2	+39.3
35	1643.6	1686.6	+43.0
36	2356.4	2397.1	+40.7
37	3193.9	3236.2	+42.2
38	3201.0	3242.9	+41.9
39	3245.6	3288.1	+42.6

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| 7 cm⁻¹; wb97x max |Δω| 5 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 03:16:30 → 2026-09-26 03:39:29, 1378 s, peak 3.02 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest