naphthalene+CF3+SH C11H7F3S

B_0f11ad34af · SMILES FC(F)(F)c1cc(S)cc2ccccc12 · InChIKey LTHQDTFTTQKODU-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

cheap input (B3LYP) bands

How to read this

38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1177 cm⁻¹ (8.5 µm), 249 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-hel1-18
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	66.6	0.03	86.1	+19.5
2	86.4	0.04	110.1	+23.7
3	107.5	0.05	118.9	+11.4
4	152.6	21.18	158.4	+5.8
5	155.0	0.63	200.4	+45.5
6	191.3	1.09	200.6	+9.4
7	191.5	0.50	269.4	+77.9
8	260.6	0.00	288.3	+27.7
9	319.4	0.54	324.5	+5.1
10	327.3	0.36	338.0	+10.7
11	338.1	2.32	343.1	+5.0
12	357.6	1.01	361.8	+4.2
13	444.7	0.97	456.7	+12.0
14	459.2	5.73	468.1	+8.9
15	511.1	4.03	520.2	+9.1
16	518.3	0.54	523.2	+5.0
17	521.8	2.39	531.3	+9.5
18	596.4	1.48	602.5	+6.1
19	609.2	2.74	626.0	+16.7
20	627.8	7.25	632.2	+4.5
21	669.9	0.86	681.6	+11.7
22	682.4	27.99	688.9	+6.4
23	753.6	1.14	761.4	+7.8
24	762.2	19.07	773.0	+10.8
25	788.8	11.38	804.0	+15.3
26	862.3	7.80	875.9	+13.6
27	865.5	31.99	877.1	+11.6
28	866.7	2.50	885.7	+19.0
29	891.2	26.60	914.8	+23.5
30	917.0	6.96	935.2	+18.1
31	951.6	5.16	985.3	+33.7
32	955.6	0.11	990.0	+34.3
33	991.8	0.81	1008.6	+16.8
34	997.9	26.79	1020.4	+22.5
35	1063.5	0.13	1075.0	+11.5
36	1133.7	6.39	1145.7	+12.0
37	1172.8	39.03	1178.5	+5.8
38	1177.1	248.98	1184.5	+7.3
39	1191.8	84.86	1202.6	+10.8
40	1203.1	138.70	1220.3	+17.3
41	1222.2	58.16	1229.2	+7.0
42	1255.5	3.84	1255.6	+0.1
43	1299.4	90.06	1310.4	+11.1
44	1340.4	190.42	1359.1	+18.7
45	1390.4	3.05	1386.7	-3.7
46	1411.6	3.50	1418.8	+7.2
47	1436.2	34.06	1447.7	+11.5
48	1472.9	8.87	1490.2	+17.4
49	1499.0	3.51	1516.8	+17.8
50	1562.0	21.38	1591.0	+29.0
51	1627.8	6.83	1661.1	+33.3
52	1658.2	28.06	1689.4	+31.2
53	1678.5	9.96	1723.9	+45.5
54	2695.5	10.47	2740.2	+44.8
55	3182.8	0.01	3226.9	+44.0
56	3186.8	8.70	3230.7	+43.9
57	3196.3	16.17	3239.2	+42.9
58	3210.1	26.14	3252.6	+42.5
59	3229.5	0.03	3274.1	+44.6
60	3246.1	5.34	3290.3	+44.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 12 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-27 20:25:23 → 2026-09-27 21:31:44, 3980 s, peak 5.03 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