pyridine+Cl+vinyl C7H6ClN

B_0f73c1947d · SMILES C=Cc1ccc(Cl)nc1 · InChIKey KIPXJMHTIVOLAO-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	47.1	83.2	+36.1
2	119.5	134.2	+14.7
3	188.7	199.4	+10.7
4	297.8	309.0	+11.2
5	325.2	333.8	+8.6
6	362.8	368.3	+5.5
7	420.8	432.6	+11.8
8	479.5	493.6	+14.1
9	506.9	510.3	+3.4
10	639.0	645.1	+6.1
11	647.4	655.8	+8.4
12	675.4	689.8	+14.4
13	766.0	785.8	+19.8
14	824.1	835.1	+11.0
15	853.5	865.9	+12.4
16	931.6	966.3	+34.7
17	949.8	969.5	+19.7
18	980.3	1007.6	+27.3
19	1034.7	1045.4	+10.7
20	1036.2	1054.0	+17.8
21	1060.5	1063.7	+3.2
22	1128.8	1143.8	+15.1
23	1178.0	1185.4	+7.4
24	1245.9	1246.1	+0.2
25	1317.7	1292.0	-25.7
26	1331.5	1334.5	+3.0
27	1358.6	1362.8	+4.2
28	1409.6	1426.3	+16.7
29	1481.5	1488.4	+6.9
30	1514.3	1533.7	+19.4
31	1605.1	1641.5	+36.4
32	1640.7	1683.2	+42.5
33	1714.3	1749.1	+34.8
34	3157.4	3200.5	+43.1
35	3173.0	3213.7	+40.7
36	3173.4	3216.9	+43.5
37	3205.8	3249.2	+43.4
38	3235.7	3278.4	+42.7
39	3252.1	3296.1	+44.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-28 01:52:25 → 2026-09-28 02:12:42, 1216 s, peak 2.52 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest