pyridine+CN+ethynyl C8H4N2

B_1249219829 · SMILES C#Cc1cccnc1C#N · InChIKey SRBWMTJHXNMAQG-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)

36 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	107.5	126.6	+19.1
2	116.8	130.4	+13.6
3	173.2	193.4	+20.2
4	191.5	218.8	+27.3
5	355.7	376.7	+21.0
6	401.8	417.7	+15.9
7	438.2	444.2	+5.9
8	467.1	484.5	+17.4
9	551.9	564.0	+12.1
10	566.3	574.8	+8.5
11	595.1	613.1	+18.0
12	612.6	634.4	+21.8
13	620.7	658.0	+37.3
14	647.5	694.0	+46.4
15	712.8	720.5	+7.6
16	787.5	808.2	+20.7
17	826.4	845.1	+18.7
18	848.5	856.5	+7.9
19	967.8	991.5	+23.7
20	1000.5	1030.6	+30.2
21	1084.2	1095.6	+11.4
22	1123.4	1135.4	+12.1
23	1202.3	1198.7	-3.6
24	1253.6	1257.5	+3.9
25	1304.8	1284.1	-20.7
26	1307.7	1318.2	+10.5
27	1455.5	1481.1	+25.6
28	1490.8	1508.3	+17.6
29	1598.1	1634.4	+36.3
30	1633.5	1675.8	+42.2
31	2231.8	2271.6	+39.7
32	2358.5	2398.7	+40.2
33	3189.7	3232.1	+42.4
34	3213.3	3255.4	+42.0
35	3227.4	3269.3	+41.8
36	3492.5	3526.1	+33.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-27 00:02:36 → 2026-09-27 00:17:42, 906 s, peak 2.39 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest