benzene+CONH2+SH C7H7NOS

B_02e7e53a1d · SMILES NC(=O)c1cccc(S)c1 · InChIKey YMJLGULXZAWKGM-UHFFFAOYSA-N

Cheap level done

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	61.1	91.0	+29.8
2	134.7	161.3	+26.7
3	148.5	166.3	+17.8
4	156.3	197.7	+41.4
5	195.6	211.8	+16.2
6	296.6	307.0	+10.5
7	364.2	370.6	+6.4
8	397.8	406.9	+9.2
9	423.9	433.5	+9.6
10	428.3	452.5	+24.3
11	477.7	489.9	+12.2
12	531.6	542.1	+10.5
13	579.2	589.6	+10.4
14	622.9	632.6	+9.7
15	689.3	697.8	+8.4
16	695.3	707.7	+12.4
17	757.5	769.6	+12.1
18	816.4	832.9	+16.5
19	833.0	847.4	+14.5
20	907.2	928.3	+21.1
21	928.0	944.9	+16.9
22	942.9	973.1	+30.2
23	977.9	1007.3	+29.4
24	1015.0	1023.4	+8.5
25	1103.7	1117.6	+13.9
26	1121.9	1134.9	+13.0
27	1133.3	1143.1	+9.8
28	1167.0	1184.5	+17.6
29	1210.8	1207.4	-3.4
30	1325.0	1302.2	-22.8
31	1361.1	1345.5	-15.6
32	1372.5	1398.6	+26.1
33	1469.8	1488.2	+18.5
34	1522.3	1538.3	+16.0
35	1632.0	1660.3	+28.3
36	1644.3	1666.6	+22.3
37	1649.6	1689.2	+39.6
38	1787.2	1818.6	+31.4
39	2698.5	2742.4	+44.0
40	3188.9	3232.2	+43.3
41	3200.4	3244.4	+43.9
42	3212.3	3255.8	+43.5
43	3219.1	3263.5	+44.4
44	3578.8	3627.2	+48.4
45	3697.5	3746.4	+48.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 32 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 10:26:00 → 2026-09-25 10:51:28, 1527 s, peak 2.92 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest