naphthalene+CF3+vinyl C13H9F3

B_1dcd945072 · SMILES C=Cc1ccc2ccccc2c1C(F)(F)F · InChIKey VISLTORCGGONMB-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1163 cm⁻¹ (8.6 µm), 252 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-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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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)

69 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	48.2	0.06	68.2	+20.0
2	77.4	0.16	93.5	+16.1
3	95.2	0.03	105.7	+10.6
4	113.6	0.35	119.0	+5.4
5	182.3	0.98	189.0	+6.7
6	195.1	0.74	204.3	+9.2
7	231.3	0.86	240.2	+8.9
8	292.6	1.23	294.9	+2.3
9	313.8	0.64	319.5	+5.7
10	329.0	1.53	333.9	+4.9
11	346.5	0.79	349.2	+2.7
12	381.2	1.31	385.3	+4.1
13	431.8	0.72	436.4	+4.6
14	437.7	1.48	442.6	+4.8
15	496.0	1.89	503.8	+7.8
16	520.3	5.33	524.7	+4.4
17	538.7	1.18	543.3	+4.6
18	542.0	0.77	549.3	+7.2
19	582.3	0.55	591.6	+9.3
20	624.8	3.11	629.8	+5.0
21	654.0	10.83	658.2	+4.2
22	668.6	9.03	678.5	+9.8
23	716.4	1.96	722.1	+5.6
24	723.6	4.78	731.0	+7.4
25	742.0	3.22	747.8	+5.8
26	769.1	21.71	778.0	+8.9
27	799.6	1.46	813.5	+13.9
28	848.3	25.24	857.4	+9.1
29	852.6	2.76	860.6	+8.0
30	884.8	12.15	895.8	+11.1
31	926.0	3.77	935.5	+9.5
32	945.3	30.98	975.7	+30.4
33	956.5	0.05	983.0	+26.4
34	982.0	0.36	1005.0	+23.0
35	993.3	0.97	1015.7	+22.4
36	1006.3	34.13	1022.6	+16.4
37	1038.2	15.70	1046.0	+7.8
38	1057.5	2.59	1059.2	+1.8
39	1071.1	5.08	1079.7	+8.6
40	1158.0	76.68	1166.8	+8.8
41	1163.5	251.80	1171.5	+8.0
42	1185.0	131.94	1188.8	+3.8
43	1192.0	19.21	1200.0	+8.0
44	1209.5	12.47	1217.8	+8.2
45	1246.6	0.72	1249.3	+2.7
46	1264.4	44.89	1274.0	+9.6
47	1279.9	176.91	1296.6	+16.7
48	1322.2	24.09	1330.1	+7.9
49	1351.6	7.31	1357.9	+6.3
50	1380.5	23.23	1383.6	+3.1
51	1405.6	2.94	1410.9	+5.2
52	1421.7	27.85	1434.1	+12.5
53	1468.0	2.14	1476.6	+8.7
54	1476.8	8.57	1488.6	+11.9
55	1519.2	3.71	1534.3	+15.1
56	1561.7	16.07	1587.1	+25.4
57	1614.2	10.87	1648.7	+34.5
58	1659.0	12.48	1686.3	+27.3
59	1679.2	4.49	1722.7	+43.5
60	1705.2	3.31	1739.5	+34.3
61	3168.0	5.97	3206.5	+38.6
62	3181.8	0.17	3225.6	+43.8
63	3186.7	7.94	3229.5	+42.8
64	3193.9	19.12	3236.8	+42.8
65	3209.6	30.28	3252.2	+42.7
66	3218.9	6.15	3263.8	+44.9
67	3222.4	5.38	3268.5	+46.1
68	3251.0	19.84	3294.8	+43.8
69	3263.6	3.64	3305.8	+42.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 6 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 05:19:00 → 2026-09-28 06:47:28, 5307 s, peak 5.85 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