naphthalene+CONH2+SH C11H9NOS

B_1d00850716 · SMILES NC(=O)c1ccc2c(S)cccc2c1 · InChIKey CXPDCCRRLJRAOF-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.

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1362 cm⁻¹ (7.3 µm), 266 km/mol.

cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.

Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).

Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).

How well is this shape known?

measured on (ΔH network v1.3)	spectrum overlap cheap → corrected	height error cheap → corrected
8 unseen simple aromatics (layer A), DFT stand-in for the higher level	0.28 → 0.98	0.23 → 0.10
31 molecules of unseen scaffolds, DFT stand-in for the higher level	0.37 → 0.97	0.51 → 0.24
against coupled cluster	not measured for this version

Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).

The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.

#	B3LYP (cm⁻¹)	height (km/mol)	ωB97X (cm⁻¹)	shift
1	56.8	10.47	81.6	+24.8
2	70.3	0.88	88.0	+17.6
3	121.8	3.90	143.2	+21.4
4	143.1	5.06	155.6	+12.5
5	161.4	16.38	216.1	+54.6
6	217.0	3.52	225.5	+8.5
7	233.8	2.56	246.7	+12.9
8	241.4	1.49	252.8	+11.4
9	331.8	1.53	338.4	+6.6
10	391.9	3.75	397.2	+5.3
11	407.2	11.32	415.2	+8.0
12	424.2	36.34	435.1	+10.9
13	425.1	138.47	438.9	+13.7
14	473.3	23.25	488.0	+14.6
15	529.3	1.60	537.5	+8.2
16	549.0	7.23	555.9	+6.9
17	556.3	11.70	567.9	+11.6
18	568.2	10.14	577.6	+9.4
19	581.3	40.81	595.6	+14.3
20	640.6	11.00	656.3	+15.7
21	678.0	4.68	686.3	+8.3
22	703.3	33.96	711.3	+7.9
23	744.5	5.75	757.5	+12.9
24	786.2	58.58	802.2	+15.9
25	803.4	17.10	820.5	+17.1
26	813.4	10.42	824.0	+10.6
27	841.6	6.53	858.6	+16.9
28	891.9	1.42	917.4	+25.5
29	909.9	7.38	923.0	+13.1
30	951.7	8.69	972.3	+20.6
31	958.8	11.52	982.6	+23.8
32	961.1	0.13	990.5	+29.4
33	975.8	2.84	1008.9	+33.1
34	995.5	17.93	1009.3	+13.8
35	1100.5	2.45	1105.4	+4.9
36	1107.3	9.34	1124.2	+17.0
37	1133.5	1.34	1145.1	+11.6
38	1183.5	3.91	1172.0	-11.5
39	1203.9	0.21	1205.0	+1.0
40	1241.1	16.80	1230.4	-10.6
41	1248.0	15.30	1257.0	+8.9
42	1292.6	26.98	1298.2	+5.6
43	1361.9	266.31	1359.2	-2.7
44	1384.0	14.17	1392.6	+8.6
45	1407.0	26.13	1418.1	+11.1
46	1413.0	21.69	1421.8	+8.8
47	1464.7	15.41	1479.6	+14.9
48	1510.7	14.24	1526.8	+16.1
49	1553.3	7.51	1581.9	+28.6
50	1615.1	33.46	1650.1	+35.0
51	1645.3	71.49	1664.4	+19.1
52	1650.0	116.57	1677.2	+27.3
53	1676.5	13.29	1724.1	+47.6
54	1787.6	244.58	1818.7	+31.1
55	2702.0	13.54	2746.7	+44.7
56	3185.9	3.61	3229.3	+43.4
57	3192.3	5.93	3237.7	+45.3
58	3195.5	11.45	3239.1	+43.5
59	3209.3	20.56	3253.5	+44.2
60	3210.6	12.84	3254.5	+43.9
61	3214.6	2.07	3258.3	+43.7
62	3576.8	40.16	3625.3	+48.5
63	3695.1	27.41	3744.1	+49.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 20 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-hel1-18, 2026-09-28 08:13:31 → 2026-09-28 09:21:42, 4091 s, peak 4.75 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
Source files: corpus factory · manifest