pyridine+NH2+ethynyl C7H6N2

B_064bdd8c02 · SMILES C#Cc1ccc(N)cn1 · InChIKey FXZKQERWTFBNJI-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	101.6	113.0	+11.4
2	151.7	171.3	+19.6
3	261.6	278.2	+16.6
4	310.6	330.0	+19.3
5	369.0	378.1	+9.0
6	416.6	429.8	+13.2
7	440.0	442.1	+2.1
8	467.5	484.7	+17.2
9	538.2	555.5	+17.3
10	544.2	561.9	+17.7
11	564.9	593.8	+28.9
12	585.8	631.2	+45.4
13	636.0	665.0	+29.0
14	663.1	685.6	+22.5
15	732.0	738.1	+6.1
16	765.9	785.8	+20.0
17	847.8	867.9	+20.1
18	861.0	871.6	+10.6
19	914.5	931.7	+17.2
20	962.1	990.2	+28.1
21	1034.7	1043.6	+8.9
22	1098.9	1109.2	+10.3
23	1170.5	1167.9	-2.6
24	1253.8	1265.1	+11.3
25	1298.9	1276.4	-22.5
26	1336.5	1339.4	+3.0
27	1355.0	1359.5	+4.5
28	1460.0	1476.7	+16.7
29	1526.2	1551.6	+25.4
30	1611.5	1643.6	+32.1
31	1651.7	1685.0	+33.2
32	1693.9	1716.0	+22.1
33	2227.8	2266.5	+38.7
34	3142.7	3188.0	+45.3
35	3182.9	3226.9	+44.0
36	3218.3	3262.2	+43.9
37	3496.2	3530.3	+34.2
38	3557.6	3604.9	+47.3
39	3656.8	3706.3	+49.4

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| 2 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-25 23:47:18 → 2026-09-26 00:00:30, 791 s, peak 2.33 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest