pyridine+Cl+CONH2 C6H5ClN2O

B_109d6fe5fe · SMILES NC(=O)c1cc(Cl)ccn1 · InChIKey XIHHOUUTBZSYJH-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)

39 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	66.0	93.2	+27.2
2	145.2	163.3	+18.1
3	163.7	174.1	+10.3
4	201.8	220.6	+18.7
5	285.4	312.6	+27.1
6	302.7	321.8	+19.0
7	370.3	376.9	+6.6
8	419.7	424.9	+5.2
9	432.1	445.8	+13.7
10	517.9	524.8	+6.9
11	529.0	547.9	+18.9
12	617.0	628.4	+11.4
13	643.6	653.4	+9.7
14	711.8	719.5	+7.7
15	721.3	738.1	+16.8
16	796.1	808.7	+12.6
17	844.7	857.7	+13.0
18	853.5	873.4	+19.9
19	941.5	954.1	+12.7
20	980.2	1007.5	+27.3
21	1014.9	1026.2	+11.3
22	1101.9	1113.3	+11.4
23	1113.6	1122.3	+8.7
24	1129.1	1136.8	+7.7
25	1190.0	1205.6	+15.7
26	1307.4	1264.6	-42.8
27	1312.7	1317.1	+4.4
28	1375.8	1394.7	+18.9
29	1444.6	1469.4	+24.8
30	1510.5	1529.4	+19.0
31	1609.2	1631.9	+22.8
32	1615.5	1650.9	+35.4
33	1630.2	1674.1	+43.9
34	1799.8	1830.0	+30.1
35	3185.8	3228.6	+42.8
36	3235.7	3277.7	+42.0
37	3254.6	3296.9	+42.3
38	3589.9	3637.3	+47.4
39	3725.3	3772.7	+47.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-26 21:29:30 → 2026-09-26 21:48:47, 1156 s, peak 2.61 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest