pyridine+CH3+ethynyl+ C8H7N

P3c_17f1611949 · SMILES C#Cc1cnccc1C · InChIKey BHTSIYCRJMKMGP-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

42 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	-160.8	115.7	+276.5
2	85.2	154.8	+69.6
3	109.3	179.3	+70.1
4	139.3	214.4	+75.1
5	207.2	252.9	+45.7
6	329.8	340.5	+10.7
7	421.7	453.9	+32.2
8	449.4	460.9	+11.6
9	454.7	472.3	+17.6
10	554.7	561.7	+7.0
11	562.5	571.1	+8.6
12	662.9	694.9	+32.0
13	690.9	700.9	+10.0
14	711.2	734.8	+23.5
15	726.0	747.7	+21.7
16	809.5	843.4	+33.9
17	836.0	856.2	+20.2
18	903.2	920.5	+17.2
19	1003.4	1020.4	+16.9
20	1004.8	1027.9	+23.2
21	1065.0	1076.6	+11.6
22	1081.2	1089.5	+8.3
23	1177.0	1191.0	+14.0
24	1225.9	1229.1	+3.2
25	1266.8	1284.9	+18.1
26	1311.5	1326.0	+14.5
27	1361.3	1361.7	+0.4
28	1411.5	1420.6	+9.1
29	1434.8	1452.0	+17.1
30	1460.0	1491.7	+31.7
31	1493.1	1507.0	+13.9
32	1502.7	1514.2	+11.5
33	1540.5	1562.3	+21.8
34	1643.8	1673.3	+29.5
35	2112.6	2118.5	+5.9
36	3054.4	3089.1	+34.8
37	3110.0	3159.4	+49.4
38	3167.2	3211.3	+44.2
39	3209.6	3249.5	+39.9
40	3214.3	3253.2	+38.8
41	3230.6	3269.8	+39.2
42	3436.1	3464.6	+28.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-10 08:17:35 → 2026-10-10 09:05:34, 2878 s, peak 2.22 GB, deck 37f37863836d
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest