naphthalene+CHO+CF3 C12H7F3O

B_7c0fe239a5 · SMILES O=Cc1ccc2ccccc2c1C(F)(F)F · InChIKey SLTVJGDNXPGSHU-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1816 cm⁻¹ (5.5 µm), 233 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 — 2026-09-30, 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)

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	31.9	0.33	62.4	+30.5
2	73.0	0.49	84.7	+11.8
3	91.3	1.66	106.5	+15.2
4	137.9	5.51	156.3	+18.4
5	181.7	6.50	192.8	+11.1
6	198.6	0.23	208.6	+10.0
7	216.6	0.40	220.7	+4.1
8	258.1	3.14	263.9	+5.7
9	278.9	1.80	285.7	+6.8
10	320.5	0.61	325.8	+5.3
11	357.6	1.33	362.6	+5.0
12	390.4	0.16	398.0	+7.6
13	440.1	2.12	446.5	+6.4
14	467.7	11.16	475.5	+7.8
15	500.8	0.43	512.2	+11.4
16	523.6	4.93	529.6	+6.0
17	538.6	1.16	543.1	+4.6
18	566.9	3.85	574.0	+7.1
19	583.6	5.90	593.3	+9.7
20	620.3	7.24	627.5	+7.2
21	658.2	7.69	662.9	+4.7
22	694.6	3.37	708.6	+13.9
23	728.4	19.56	735.4	+7.0
24	757.3	12.66	764.2	+6.9
25	767.4	30.51	776.4	+9.0
26	794.0	9.10	809.8	+15.8
27	836.6	33.95	847.5	+10.9
28	852.3	1.79	860.7	+8.5
29	885.2	7.97	899.2	+14.0
30	952.5	21.25	963.4	+10.9
31	962.5	0.55	989.7	+27.1
32	977.6	0.61	1004.1	+26.5
33	999.0	0.75	1025.2	+26.3
34	1009.7	3.62	1028.5	+18.8
35	1028.6	41.91	1042.1	+13.6
36	1067.6	12.83	1077.9	+10.3
37	1153.1	130.33	1160.6	+7.4
38	1171.6	170.41	1170.5	-1.1
39	1187.8	6.36	1192.2	+4.5
40	1195.2	8.32	1205.0	+9.8
41	1208.7	193.34	1227.7	+19.0
42	1225.0	15.53	1233.0	+8.0
43	1259.8	14.55	1267.2	+7.4
44	1274.9	188.53	1291.0	+16.1
45	1322.0	35.09	1334.4	+12.4
46	1375.7	11.84	1376.9	+1.2
47	1407.0	23.47	1413.2	+6.2
48	1425.3	46.73	1435.8	+10.6
49	1455.5	2.49	1459.4	+3.9
50	1475.7	7.10	1491.4	+15.7
51	1518.0	18.28	1534.9	+16.9
52	1562.9	10.34	1590.5	+27.5
53	1618.7	12.30	1654.1	+35.4
54	1651.5	14.24	1682.6	+31.0
55	1678.3	4.66	1721.4	+43.1
56	1815.7	232.93	1851.0	+35.3
57	2909.6	145.74	2961.2	+51.5
58	3183.5	1.88	3227.0	+43.5
59	3186.3	1.18	3228.9	+42.6
60	3197.9	9.25	3240.4	+42.5
61	3201.0	22.42	3244.4	+43.5
62	3212.3	24.12	3254.5	+42.2
63	3265.7	2.57	3309.0	+43.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-30 09:26:45 → 2026-09-30 10:47:00, 4814 s, peak 5.57 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