naphthalene+NO2+CF3 C11H6F3NO2

B_2cbb3d95ed · SMILES O=[N+]([O-])c1cc(C(F)(F)F)cc2ccccc12 · InChIKey FYGGKNLTXISBLZ-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1340 cm⁻¹ (7.5 µm), 306 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)

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	27.2	0.04	60.8	+33.6
2	53.2	0.32	93.6	+40.4
3	81.7	0.05	122.1	+40.5
4	104.2	1.40	124.1	+19.9
5	129.8	1.03	137.8	+8.0
6	186.7	1.48	202.2	+15.6
7	219.0	0.96	228.9	+9.9
8	227.1	0.13	237.7	+10.6
9	287.8	4.73	294.1	+6.4
10	315.5	0.36	322.1	+6.6
11	360.1	0.64	368.3	+8.2
12	371.2	0.13	380.1	+8.9
13	400.8	0.76	412.2	+11.4
14	437.8	2.58	448.6	+10.8
15	484.3	2.23	488.7	+4.4
16	499.7	0.78	509.3	+9.6
17	521.1	8.29	528.0	+6.9
18	562.3	0.39	569.6	+7.3
19	582.1	3.05	593.3	+11.2
20	598.8	12.38	602.3	+3.6
21	641.3	5.57	647.9	+6.6
22	676.0	2.10	688.0	+12.1
23	686.4	20.83	692.6	+6.2
24	743.8	3.25	754.3	+10.4
25	762.8	6.71	779.4	+16.6
26	773.7	17.75	785.2	+11.5
27	793.8	28.82	809.4	+15.6
28	804.6	22.75	818.9	+14.3
29	876.1	8.43	882.6	+6.5
30	885.7	4.20	898.7	+13.1
31	916.7	19.57	930.6	+13.9
32	924.5	22.47	947.1	+22.6
33	945.9	6.12	964.6	+18.7
34	975.7	4.34	1004.4	+28.8
35	1008.0	0.10	1034.0	+26.0
36	1019.5	21.88	1036.5	+17.0
37	1063.9	7.48	1073.3	+9.5
38	1123.6	42.03	1129.0	+5.4
39	1175.5	47.13	1177.2	+1.7
40	1193.0	167.45	1187.7	-5.3
41	1194.9	117.48	1218.6	+23.7
42	1212.2	139.51	1227.1	+14.9
43	1228.5	86.13	1239.2	+10.7
44	1249.5	24.61	1246.7	-2.8
45	1283.7	30.44	1290.8	+7.1
46	1339.8	305.83	1350.0	+10.2
47	1387.3	212.82	1400.6	+13.3
48	1397.1	60.20	1406.7	+9.6
49	1402.0	20.39	1428.7	+26.7
50	1435.2	30.54	1440.8	+5.6
51	1475.2	16.48	1490.3	+15.0
52	1506.5	34.24	1526.7	+20.2
53	1558.8	20.48	1588.8	+30.0
54	1620.5	54.55	1650.5	+30.0
55	1633.6	92.07	1660.6	+27.0
56	1667.3	15.03	1696.3	+29.0
57	1691.6	46.76	1735.8	+44.2
58	3190.5	0.57	3233.0	+42.5
59	3200.8	12.41	3243.0	+42.2
60	3215.6	18.76	3257.8	+42.2
61	3221.7	1.75	3265.3	+43.6
62	3253.3	5.80	3296.2	+43.0
63	3278.4	2.96	3322.9	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 17 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-hel1-16, 2026-09-28 20:02:30 → 2026-09-28 21:30:03, 5252 s, peak 5.68 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