pyridine+F+vinyl C7H6FN

B_1f2035ae2a · SMILES C=Cc1ccncc1F · InChIKey IJJDKRSAFHQNNV-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	40.3	64.4	+24.1
2	169.2	176.1	+6.9
3	214.7	220.7	+6.0
4	269.5	277.7	+8.2
5	349.1	352.1	+2.9
6	431.6	444.3	+12.8
7	507.3	510.6	+3.3
8	525.3	529.2	+3.9
9	537.4	552.2	+14.9
10	616.6	619.8	+3.2
11	667.6	679.0	+11.4
12	772.7	780.3	+7.6
13	785.3	802.1	+16.9
14	849.2	864.6	+15.4
15	856.6	865.0	+8.5
16	925.5	945.6	+20.1
17	945.5	977.3	+31.8
18	973.9	1000.8	+26.9
19	1043.7	1056.7	+13.1
20	1055.6	1057.9	+2.3
21	1099.3	1107.4	+8.2
22	1173.6	1183.7	+10.1
23	1240.3	1233.6	-6.8
24	1279.7	1262.3	-17.4
25	1312.2	1303.2	-9.0
26	1333.9	1339.5	+5.7
27	1361.8	1361.5	-0.4
28	1464.2	1478.3	+14.1
29	1477.6	1481.6	+4.0
30	1535.2	1554.4	+19.2
31	1609.2	1645.3	+36.1
32	1651.8	1693.2	+41.4
33	1714.5	1748.8	+34.2
34	3173.4	3211.7	+38.3
35	3182.5	3225.5	+43.0
36	3191.2	3234.4	+43.2
37	3200.4	3245.3	+44.9
38	3213.2	3257.6	+44.4
39	3254.0	3297.6	+43.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 1 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-28 15:45:25 → 2026-09-28 15:59:28, 843 s, peak 2.38 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest