pyridine+NH2+OCH3 C6H8N2O

B_123cbc8883 · SMILES COc1ccnc(N)c1 · InChIKey QPHBCOSULYSASF-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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	-370.6	-299.7	+70.9
2	99.9	130.6	+30.7
3	185.9	211.4	+25.5
4	220.5	231.3	+10.8
5	230.2	253.9	+23.7
6	270.9	294.8	+24.0
7	400.2	409.9	+9.7
8	469.0	477.0	+8.0
9	479.4	485.9	+6.4
10	557.4	565.0	+7.6
11	580.6	587.5	+7.0
12	623.8	643.6	+19.8
13	743.9	759.7	+15.7
14	770.1	779.4	+9.3
15	841.9	863.7	+21.8
16	847.7	868.3	+20.5
17	850.9	868.5	+17.6
18	969.1	982.9	+13.8
19	980.3	1004.0	+23.7
20	1008.9	1019.3	+10.4
21	1081.1	1101.1	+20.0
22	1119.3	1131.5	+12.2
23	1183.8	1195.7	+11.8
24	1206.5	1210.2	+3.7
25	1225.3	1241.5	+16.2
26	1231.1	1241.6	+10.5
27	1298.8	1271.3	-27.6
28	1330.9	1337.9	+6.9
29	1365.1	1377.6	+12.5
30	1431.4	1452.6	+21.2
31	1499.9	1510.2	+10.2
32	1521.6	1533.6	+11.9
33	1530.8	1542.0	+11.2
34	1538.3	1556.4	+18.1
35	1620.5	1657.4	+36.9
36	1638.8	1673.0	+34.2
37	1685.1	1707.8	+22.7
38	3033.0	3068.7	+35.7
39	3095.0	3142.7	+47.7
40	3164.2	3207.2	+42.9
41	3173.0	3216.6	+43.6
42	3219.9	3266.3	+46.4
43	3225.8	3268.9	+43.2
44	3463.7	3515.6	+51.9
45	3542.7	3598.5	+55.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 1 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-27 20:41:49 → 2026-09-27 21:03:37, 1307 s, peak 2.58 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 1
Source files: corpus factory · manifest