naphthalene+CHO+CF3 C12H7F3O

B_1a4619e980 · SMILES O=Cc1cc(C(F)(F)F)c2ccccc2c1 · InChIKey NNWBWROXWIYBSQ-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1799 cm⁻¹ (5.6 µm), 310 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-hel1-14
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)

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	64.1	0.54	81.1	+17.0
2	81.8	0.83	104.1	+22.3
3	97.0	0.78	111.7	+14.7
4	135.8	2.95	142.3	+6.4
5	168.9	5.25	185.4	+16.5
6	181.6	2.26	188.4	+6.7
7	201.2	2.96	216.6	+15.4
8	279.0	1.67	284.7	+5.7
9	311.0	2.53	316.3	+5.3
10	327.7	3.58	332.9	+5.2
11	345.8	0.24	353.9	+8.1
12	383.3	1.21	387.2	+3.9
13	439.4	15.92	445.6	+6.1
14	446.6	0.95	456.5	+9.8
15	510.7	0.37	519.9	+9.2
16	516.8	0.16	521.4	+4.6
17	518.9	5.47	526.5	+7.6
18	598.4	8.12	603.6	+5.2
19	614.3	2.78	620.8	+6.5
20	617.5	7.16	624.3	+6.8
21	665.7	20.96	670.6	+5.0
22	670.7	1.01	683.8	+13.1
23	732.4	7.82	738.5	+6.1
24	767.6	19.83	777.6	+10.0
25	791.5	17.96	798.6	+7.1
26	793.5	12.91	808.5	+14.9
27	872.2	2.22	879.2	+7.0
28	875.3	1.20	891.4	+16.1
29	917.0	26.06	935.2	+18.2
30	939.9	18.50	949.1	+9.2
31	955.3	11.02	979.3	+24.0
32	963.5	0.02	993.7	+30.2
33	998.3	0.74	1020.0	+21.7
34	1013.3	12.14	1027.5	+14.1
35	1031.4	0.99	1048.8	+17.4
36	1066.8	1.85	1076.5	+9.6
37	1155.8	30.16	1163.3	+7.5
38	1175.8	249.74	1174.4	-1.4
39	1188.9	110.40	1201.0	+12.1
40	1196.5	121.62	1210.2	+13.7
41	1206.8	68.48	1216.4	+9.6
42	1226.8	54.41	1237.8	+10.9
43	1259.8	59.18	1257.4	-2.4
44	1295.4	117.92	1302.0	+6.5
45	1345.3	119.55	1354.5	+9.3
46	1389.5	29.41	1387.6	-1.9
47	1408.5	3.79	1418.4	+9.9
48	1435.9	4.30	1445.3	+9.4
49	1453.0	7.56	1460.1	+7.1
50	1485.1	8.96	1501.4	+16.3
51	1500.4	5.84	1517.9	+17.5
52	1565.2	10.79	1592.2	+27.0
53	1635.8	7.39	1665.9	+30.0
54	1665.8	12.69	1695.6	+29.8
55	1680.5	53.81	1726.6	+46.2
56	1799.3	310.08	1833.3	+33.9
57	2914.4	133.43	2965.0	+50.6
58	3174.0	5.98	3218.1	+44.0
59	3187.2	2.61	3229.6	+42.4
60	3198.3	12.96	3240.6	+42.3
61	3213.3	22.94	3255.3	+42.1
62	3243.8	2.97	3287.5	+43.7
63	3250.4	3.53	3294.5	+44.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 10 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-28 02:30:02 → 2026-09-28 03:54:59, 5096 s, peak 5.63 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