pyridine+CONH2+SH C6H6N2OS

B_20d259a841 · SMILES NC(=O)c1cccnc1S · InChIKey JWGLQVHQUBWDSP-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	67.3	94.7	+27.5
2	113.3	133.0	+19.7
3	193.3	207.8	+14.5
4	213.3	231.0	+17.7
5	290.6	307.8	+17.2
6	311.9	343.8	+31.9
7	348.2	367.9	+19.6
8	387.7	422.3	+34.5
9	425.0	439.0	+14.0
10	449.6	458.8	+9.2
11	493.5	506.3	+12.8
12	531.1	542.2	+11.2
13	591.5	611.9	+20.4
14	621.5	630.8	+9.3
15	686.2	697.0	+10.8
16	741.7	761.0	+19.3
17	776.8	792.2	+15.4
18	803.1	815.4	+12.3
19	838.5	857.6	+19.1
20	929.3	965.6	+36.3
21	979.1	1004.0	+24.9
22	1006.7	1028.2	+21.6
23	1080.1	1096.2	+16.1
24	1087.6	1100.4	+12.8
25	1108.5	1124.2	+15.7
26	1159.0	1165.2	+6.2
27	1175.6	1191.5	+16.0
28	1274.6	1263.1	-11.5
29	1306.0	1287.8	-18.1
30	1384.5	1410.8	+26.3
31	1440.1	1459.3	+19.1
32	1488.5	1508.9	+20.5
33	1606.7	1643.9	+37.2
34	1635.5	1664.1	+28.5
35	1647.4	1676.9	+29.6
36	1780.1	1810.1	+29.9
37	2703.4	2748.4	+45.0
38	3181.6	3224.5	+42.9
39	3217.4	3260.0	+42.6
40	3232.8	3275.9	+43.1
41	3571.4	3621.5	+50.1
42	3695.4	3745.2	+49.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 9 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, 2026-09-28 09:57:59 → 2026-09-28 10:20:41, 1361 s, peak 2.75 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest