naphthalene+CF3+SH C11H7F3S

B_1cb21ee109 · SMILES FC(F)(F)c1ccc(S)c2ccccc12 · InChIKey OSOMMUZFUWBYSX-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

36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1174 cm⁻¹ (8.5 µm), 221 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 — 2026-09-27, 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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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)

60 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	55.9	0.18	79.3	+23.4
2	68.8	0.28	86.7	+17.9
3	114.7	0.19	127.8	+13.1
4	161.8	2.83	168.0	+6.3
5	174.1	0.56	190.0	+15.9
6	196.0	9.94	217.7	+21.7
7	236.9	0.58	247.4	+10.5
8	251.3	18.28	278.5	+27.2
9	276.3	0.89	303.3	+27.0
10	329.8	0.27	335.8	+6.0
11	383.4	0.72	396.5	+13.1
12	428.6	0.69	435.0	+6.4
13	438.1	1.34	444.8	+6.7
14	477.7	4.48	485.7	+8.1
15	480.0	1.29	490.8	+10.8
16	527.2	0.83	533.6	+6.4
17	534.4	2.27	540.5	+6.1
18	566.7	10.15	573.0	+6.3
19	609.6	0.54	615.0	+5.4
20	613.4	0.60	626.6	+13.2
21	669.5	0.43	682.6	+13.2
22	679.1	5.26	685.7	+6.6
23	736.4	8.51	742.6	+6.1
24	778.1	26.25	787.5	+9.4
25	790.4	9.12	805.5	+15.2
26	806.0	0.20	811.7	+5.7
27	856.1	37.29	875.3	+19.3
28	880.4	2.85	894.5	+14.1
29	915.8	8.20	932.3	+16.5
30	945.8	7.95	978.2	+32.4
31	960.3	0.11	986.4	+26.1
32	965.0	1.89	994.6	+29.6
33	995.8	3.11	1014.2	+18.5
34	1002.2	44.19	1024.7	+22.6
35	1069.6	5.02	1077.0	+7.3
36	1134.3	47.39	1136.4	+2.1
37	1172.2	94.63	1181.6	+9.5
38	1173.9	220.63	1187.8	+13.9
39	1191.4	116.24	1199.3	+7.8
40	1207.8	50.41	1219.4	+11.6
41	1218.8	58.92	1229.1	+10.3
42	1238.4	0.54	1247.4	+9.1
43	1299.4	106.64	1309.0	+9.6
44	1331.7	135.72	1332.4	+0.8
45	1369.7	75.49	1374.8	+5.1
46	1400.3	0.32	1407.5	+7.1
47	1423.6	3.87	1439.0	+15.4
48	1478.8	7.20	1487.2	+8.4
49	1499.6	1.22	1520.3	+20.6
50	1568.0	38.93	1596.9	+28.9
51	1624.9	33.75	1659.6	+34.7
52	1653.1	1.51	1683.7	+30.6
53	1676.0	0.37	1717.2	+41.1
54	2666.5	15.89	2715.0	+48.6
55	3192.6	5.30	3235.2	+42.5
56	3207.3	18.27	3249.9	+42.6
57	3213.9	2.82	3256.8	+42.9
58	3227.1	9.53	3272.3	+45.3
59	3237.8	1.86	3281.5	+43.7
60	3250.4	3.79	3294.7	+44.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 17 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, 2026-09-27 06:50:49 → 2026-09-27 08:06:07, 4518 s, peak 5.26 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