pyridine+vinyl+ethynyl C9H7N

B_1b89c6ed91 · SMILES C#CC(=C)c1cccnc1 · InChIKey SUTICOZLZDFWSG-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)

45 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	43.6	69.8	+26.1
2	123.0	138.3	+15.3
3	161.1	181.1	+20.0
4	255.7	266.4	+10.7
5	297.3	318.5	+21.2
6	391.8	399.9	+8.1
7	416.1	426.4	+10.3
8	424.4	436.7	+12.3
9	476.6	485.5	+8.8
10	582.0	626.0	+44.0
11	615.7	645.8	+30.1
12	632.2	650.6	+18.4
13	642.2	672.9	+30.6
14	665.0	681.9	+16.9
15	716.4	729.0	+12.6
16	739.8	753.5	+13.7
17	762.1	769.9	+7.8
18	831.5	844.4	+12.9
19	921.0	928.6	+7.6
20	923.5	960.5	+37.0
21	950.4	971.0	+20.6
22	975.3	998.0	+22.8
23	994.3	1023.4	+29.1
24	1039.1	1046.6	+7.6
25	1070.2	1082.7	+12.5
26	1140.9	1149.5	+8.6
27	1154.2	1161.5	+7.3
28	1235.2	1228.7	-6.5
29	1297.1	1270.7	-26.4
30	1332.5	1359.1	+26.6
31	1380.3	1383.4	+3.1
32	1443.5	1450.2	+6.8
33	1469.3	1479.3	+10.0
34	1529.4	1545.6	+16.2
35	1621.0	1656.1	+35.1
36	1646.2	1686.7	+40.5
37	1667.9	1701.5	+33.6
38	2223.8	2259.6	+35.9
39	3174.4	3217.6	+43.2
40	3185.9	3224.7	+38.9
41	3192.6	3236.6	+44.0
42	3197.9	3241.6	+43.7
43	3214.2	3257.4	+43.2
44	3272.2	3316.3	+44.2
45	3493.3	3527.5	+34.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, ubuntu-32gb-hel1-21
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| 3 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, 2026-09-27 05:30:14 → 2026-09-27 05:52:49, 1354 s, peak 2.83 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest