pyridine+Cl+COOH C6H4ClNO2

B_1697819df0 · SMILES O=C(O)c1ccc(Cl)nc1 · InChIKey UAWMVMPAYRWUFX-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)

36 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	71.0	98.3	+27.2
2	85.3	105.5	+20.2
3	170.5	183.0	+12.5
4	258.7	279.3	+20.6
5	308.6	313.9	+5.3
6	328.9	337.8	+8.9
7	422.1	434.6	+12.5
8	485.9	501.0	+15.1
9	492.8	502.0	+9.2
10	522.9	530.6	+7.7
11	615.3	645.4	+30.1
12	640.0	653.9	+13.9
13	683.2	695.4	+12.2
14	735.6	758.6	+23.0
15	778.9	797.8	+18.8
16	815.8	827.3	+11.6
17	866.0	887.8	+21.8
18	968.5	984.6	+16.1
19	1010.4	1036.1	+25.7
20	1036.6	1046.6	+10.0
21	1126.5	1142.7	+16.2
22	1133.3	1150.7	+17.5
23	1161.9	1165.9	+4.0
24	1223.2	1248.2	+25.0
25	1320.8	1286.3	-34.5
26	1327.9	1328.2	+0.2
27	1401.5	1422.3	+20.7
28	1409.1	1426.3	+17.1
29	1509.2	1529.8	+20.6
30	1610.1	1647.4	+37.3
31	1643.5	1683.9	+40.4
32	1825.9	1860.6	+34.8
33	3220.2	3262.7	+42.6
34	3226.1	3268.2	+42.1
35	3242.1	3284.5	+42.4
36	3696.4	3735.6	+39.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 8 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, 2026-09-26 20:17:30 → 2026-09-26 20:36:35, 1144 s, peak 2.57 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest