naphthalene+OH+CF3 C11H7F3O

B_14cf57747b · SMILES Oc1cc(C(F)(F)F)c2ccccc2c1 · InChIKey DSCWJTRTFJQIRI-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 1180 cm⁻¹ (8.5 µm), 254 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

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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	69.3	0.02	89.1	+19.8
2	90.9	0.52	102.5	+11.6
3	130.2	0.49	143.7	+13.5
4	163.2	1.39	166.6	+3.4
5	194.3	2.45	202.9	+8.6
6	262.7	5.49	267.3	+4.5
7	294.7	1.74	306.4	+11.7
8	325.8	15.60	329.2	+3.4
9	326.8	94.21	338.4	+11.6
10	330.4	7.16	365.3	+34.9
11	359.6	2.01	399.5	+39.9
12	445.9	1.61	452.0	+6.1
13	452.0	2.44	455.4	+3.4
14	485.4	0.81	491.3	+5.9
15	513.3	3.65	519.3	+6.0
16	522.7	0.26	528.4	+5.7
17	537.5	0.42	548.2	+10.7
18	619.1	2.23	624.4	+5.3
19	630.2	1.29	643.7	+13.5
20	646.3	12.36	649.3	+3.0
21	669.4	0.20	682.0	+12.5
22	712.5	19.31	717.0	+4.5
23	763.1	21.82	771.0	+7.9
24	775.9	1.14	781.3	+5.3
25	782.6	11.44	796.1	+13.5
26	864.6	1.77	877.7	+13.1
27	870.2	3.70	878.1	+7.9
28	870.5	37.60	891.5	+21.0
29	896.2	10.88	914.3	+18.1
30	953.9	3.24	962.2	+8.3
31	955.0	50.00	982.6	+27.7
32	990.0	0.87	1018.5	+28.5
33	1017.4	28.40	1024.6	+7.2
34	1064.7	0.28	1071.9	+7.2
35	1160.6	31.45	1161.3	+0.8
36	1179.7	254.09	1168.9	-10.8
37	1186.6	23.62	1204.8	+18.3
38	1196.6	206.62	1211.2	+14.5
39	1210.3	62.38	1216.2	+5.8
40	1223.4	89.07	1233.1	+9.7
41	1240.9	61.80	1253.1	+12.2
42	1285.8	129.60	1289.0	+3.1
43	1297.5	117.45	1309.6	+12.1
44	1352.2	108.45	1354.7	+2.5
45	1405.5	23.86	1412.4	+6.8
46	1422.9	1.07	1426.1	+3.2
47	1452.8	79.70	1462.3	+9.5
48	1497.6	91.78	1511.3	+13.8
49	1515.3	5.40	1536.2	+20.9
50	1568.8	41.83	1597.3	+28.6
51	1640.3	8.15	1674.0	+33.7
52	1673.8	7.66	1702.2	+28.4
53	1694.7	72.92	1735.5	+40.7
54	3183.2	1.13	3226.6	+43.4
55	3195.3	14.81	3238.2	+43.0
56	3206.7	5.65	3251.1	+44.3
57	3208.2	19.04	3251.4	+43.2
58	3210.1	12.83	3253.0	+43.0
59	3241.7	6.01	3284.4	+42.7
60	3753.6	64.17	3792.4	+38.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 cm⁻¹; wb97x max |Δω| 12 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 23:22:06 → 2026-09-28 00:21:47, 3580 s, peak 4.9 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