naphthalene+NH2+CF3 C11H8F3N

B_0e645723bb · SMILES Nc1cc2ccccc2cc1C(F)(F)F · InChIKey HWGQOBLLCLYRDH-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 606 cm⁻¹ (16.5 µm), 290 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 — 2026-09-26, 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)

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	53.4	0.04	75.6	+22.3
2	77.9	0.07	97.6	+19.7
3	124.7	1.99	135.0	+10.3
4	167.3	0.55	174.5	+7.2
5	201.4	0.40	213.2	+11.8
6	271.0	3.42	274.4	+3.4
7	284.6	1.33	294.7	+10.1
8	317.1	0.55	323.0	+5.9
9	342.9	3.38	349.0	+6.1
10	351.1	13.10	362.3	+11.2
11	380.1	11.00	391.7	+11.6
12	444.5	2.62	448.8	+4.3
13	454.5	8.32	465.4	+10.9
14	488.9	9.01	498.6	+9.8
15	508.3	2.39	514.5	+6.3
16	539.8	41.58	550.3	+10.5
17	570.8	38.92	577.3	+6.5
18	578.2	5.70	588.0	+9.8
19	603.0	30.40	607.9	+4.9
20	606.4	290.02	616.0	+9.6
21	642.2	5.43	645.1	+3.0
22	719.4	13.85	726.7	+7.3
23	726.3	6.10	743.2	+16.8
24	762.5	24.21	771.6	+9.1
25	765.1	0.34	775.2	+10.1
26	769.3	0.38	785.5	+16.1
27	829.7	8.06	838.1	+8.4
28	846.8	21.37	867.3	+20.4
29	879.8	22.09	903.0	+23.2
30	922.8	2.15	929.6	+6.8
31	924.5	13.91	951.1	+26.6
32	956.1	6.99	991.9	+35.7
33	987.6	0.00	1020.9	+33.2
34	1036.5	55.68	1046.0	+9.5
35	1051.6	9.55	1062.5	+10.9
36	1123.9	88.38	1133.4	+9.5
37	1157.2	151.27	1167.5	+10.2
38	1163.0	24.66	1172.5	+9.5
39	1191.1	6.32	1185.0	-6.1
40	1202.6	190.88	1221.5	+18.9
41	1227.2	41.73	1228.6	+1.4
42	1252.3	156.22	1258.4	+6.1
43	1305.3	5.32	1311.8	+6.5
44	1325.6	67.31	1329.5	+3.9
45	1342.3	215.16	1367.1	+24.8
46	1395.0	37.70	1404.0	+9.0
47	1416.7	6.88	1410.1	-6.6
48	1430.0	8.78	1433.7	+3.7
49	1506.3	35.26	1526.0	+19.7
50	1522.8	28.57	1539.1	+16.2
51	1563.2	47.76	1592.4	+29.2
52	1624.0	3.40	1655.4	+31.4
53	1666.4	22.73	1693.6	+27.3
54	1692.5	88.47	1720.3	+27.7
55	1708.2	189.75	1742.6	+34.4
56	3171.0	14.71	3215.9	+44.9
57	3177.9	8.29	3221.4	+43.4
58	3182.3	0.55	3225.9	+43.6
59	3195.8	32.36	3239.1	+43.3
60	3209.6	28.83	3252.5	+43.0
61	3219.2	2.61	3263.8	+44.7
62	3570.2	41.70	3617.9	+47.7
63	3671.3	30.64	3720.9	+49.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-26 11:33:48 → 2026-09-26 12:41:38, 4070 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