pyridine+CN+CONH2 C7H5N3O

B_054800b78e · SMILES N#Cc1cc(C(N)=O)ccn1 · InChIKey VGJSESNRQXAFHQ-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)

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	57.0	89.9	+32.8
2	120.5	138.9	+18.4
3	130.2	150.9	+20.7
4	170.7	194.0	+23.3
5	228.8	247.6	+18.8
6	361.4	367.7	+6.3
7	376.1	400.7	+24.6
8	383.7	406.4	+22.7
9	414.9	433.0	+18.1
10	466.8	477.9	+11.1
11	508.1	516.6	+8.5
12	552.7	569.7	+16.9
13	579.8	594.2	+14.4
14	611.3	625.4	+14.1
15	644.0	656.4	+12.4
16	746.2	754.0	+7.8
17	757.7	775.3	+17.5
18	771.9	788.0	+16.2
19	891.3	904.9	+13.5
20	898.1	917.9	+19.7
21	923.6	943.4	+19.8
22	1006.9	1021.9	+15.0
23	1010.6	1035.5	+24.8
24	1101.8	1115.9	+14.1
25	1129.3	1139.1	+9.8
26	1148.8	1159.6	+10.7
27	1247.3	1256.4	+9.1
28	1305.7	1268.6	-37.0
29	1330.6	1336.2	+5.6
30	1386.7	1414.0	+27.3
31	1418.6	1441.2	+22.5
32	1514.3	1535.3	+21.0
33	1609.3	1647.5	+38.2
34	1642.0	1662.8	+20.8
35	1651.8	1687.6	+35.8
36	1797.8	1829.1	+31.3
37	2359.1	2398.6	+39.5
38	3193.0	3235.2	+42.2
39	3220.6	3264.9	+44.3
40	3239.0	3281.5	+42.6
41	3584.2	3631.3	+47.1
42	3703.0	3751.1	+48.1

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| 4 cm⁻¹; wb97x max |Δω| 5 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 11:56:20 → 2026-09-27 12:18:59, 1358 s, peak 2.85 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest