pyridine+NH2+ethynyl C7H6N2

B_20a4446e5d · SMILES C#Cc1cnccc1N · InChIKey BKNDBCLJFUKLAQ-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	132.1	144.3	+12.2
2	145.7	163.2	+17.5
3	226.4	240.2	+13.8
4	370.8	382.2	+11.4
5	372.7	386.4	+13.7
6	394.8	410.4	+15.6
7	455.4	469.6	+14.2
8	469.1	481.8	+12.6
9	500.5	523.2	+22.7
10	535.5	580.9	+45.4
11	571.3	599.8	+28.5
12	594.4	600.6	+6.2
13	604.5	615.2	+10.7
14	650.2	696.5	+46.3
15	761.0	773.6	+12.5
16	768.0	779.4	+11.4
17	831.9	840.4	+8.5
18	878.8	888.4	+9.7
19	944.5	963.4	+18.9
20	980.2	1009.1	+28.8
21	1056.2	1069.3	+13.1
22	1113.8	1121.5	+7.8
23	1221.3	1228.2	+6.8
24	1231.8	1247.7	+15.9
25	1319.8	1290.6	-29.2
26	1342.5	1347.6	+5.1
27	1377.6	1383.8	+6.2
28	1454.8	1471.4	+16.6
29	1539.9	1557.3	+17.3
30	1609.9	1644.2	+34.3
31	1642.4	1677.9	+35.5
32	1684.5	1705.5	+21.0
33	2216.7	2253.7	+37.0
34	3170.3	3214.2	+43.9
35	3179.8	3223.2	+43.4
36	3195.3	3239.6	+44.3
37	3493.7	3528.4	+34.8
38	3573.1	3620.1	+47.0
39	3687.3	3735.5	+48.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
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| 4 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-hel1-14, 2026-09-28 13:19:05 → 2026-09-28 13:35:34, 988 s, peak 2.45 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest